| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | X% < 0.107 ou 257.55 < MWC03 < 264.94 ou 12.019 < piPC04 < 13.693 ou 1.687 < IC1 < 1.899 ou 0.682 < SM5_Dz(Z) < 0.786 |
72.63 | 1043 | 1119 | 1360 | ||
| 2 | 4.546 < IC5 < 5.315 ou 1.178 < VR1_X < 3.312 ou 0.163 < SM6_H2 < 0.185 ou 2.357 < VR1_D/Dt < 2.406 ou 1.459 < WiA_Dz(Z) < 1.971 |
69.22 | 994 | 1213 | 1217 | ||
| 3 | VR1_H2 < 0.097 ou 3.05 < ChiA_Dt < 5.745 et HyWi_Dt < 5.881 ou X0sol < 1.53 ou SM5_Dt < 0.029 |
55.77 | 801 | 1332 | 905 | ||
| 4 | VR1_X < 0.089 ou SpPosLog_H2 < 3.019 et SM5_Dt < 0.335 ou 2.896 < BIC3 < 4.054 ou 0.129 < VR1_H2 < 0.135 |
48.67 | 699 | 1333 | 802 | ||
| 5 | VR1_X < 0.089 ou SpPosLog_H2 < 3.019 ou 0.129 < VR1_H2 et SM5_Dt < 0.335 ou 2.896 < BIC3 < 4.054 |
48.67 | 699 | 1333 | 802 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| BIC3 | Bond Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| WiA_Dz(Z) | average Wiener-like index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| MWC03 | molecular walk count of order 3 | Walk and path counts | Walk counts | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| IC1 | Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| SpPosLog_H2 | logarithmic spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| X0sol | solvation connectivity index of order 0 | Connectivity indices | Solvation connectivity indices | |
| VR1_D/Dt | Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SM5_Dz(Z) | spectral moment of order 5 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VR1_H2 | Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| piPC04 | molecular multiple path count of order 4 | Walk and path counts | Multiple path counts |