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| SMILES: | O=C(NN\C(=C\C(=O)Nc1ncccc1)\C)C1CCCCC1 |
| InChI: | InChI=1/C16H22N4O2/c1-12(11-15(21)18-14-9-5-6-10-17-14)19-20-16(22)13-7-3-2-4-8-13/h5-6,9-11,13,19H,2-4,7-8H2,1H3,(H,20,22)(H,17,18,21)/b12-11+ |
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Potential Energy Epot(MMFF94)=74.2531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.378 g/mol | logS: -2.9432 | SlogP: 2.125 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0216967 | Sterimol/B1: 2.30976 | Sterimol/B2: 2.73894 | Sterimol/B3: 3.56648 | |||
| Sterimol/B4: 7.99394 | Sterimol/L: 18.3781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.749 | Positive charged surface: 403.386 | Negative charged surface: 179.362 | Volume: 297.625 | |||
| Hydrophobic surface: 474.418 | Hydrophilic surface: 108.331 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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