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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C16H17N3O4/c20-14-6-5-12(18-14)15(21)19-13(16(22)23)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12-13,17H,5-7H2,(H,18,20)(H,19,21)(H,22,23)/p-1/t12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.3506 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.321 g/mol | logS: -2.54377 | SlogP: -0.77633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0699588 | Sterimol/B1: 2.85918 | Sterimol/B2: 4.20539 | Sterimol/B3: 4.77812 | |||
| Sterimol/B4: 5.30028 | Sterimol/L: 15.3711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.234 | Positive charged surface: 310.582 | Negative charged surface: 215.495 | Volume: 287 | |||
| Hydrophobic surface: 316.173 | Hydrophilic surface: 214.061 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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