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| SMILES: | O=C([O-])c1c2c(ncnc2NC2CCCCC2C)ccc1 |
| InChI: | InChI=1/C16H19N3O2/c1-10-5-2-3-7-12(10)19-15-14-11(16(20)21)6-4-8-13(14)17-9-18-15/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=26.2231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 284.339 g/mol | logS: -4.1449 | SlogP: 1.9839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164163 | Sterimol/B1: 2.24065 | Sterimol/B2: 4.24645 | Sterimol/B3: 6.17356 | |||
| Sterimol/B4: 6.40394 | Sterimol/L: 13.4116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.38 | Positive charged surface: 325.28 | Negative charged surface: 155.977 | Volume: 276.75 | |||
| Hydrophobic surface: 352.966 | Hydrophilic surface: 133.414 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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