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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)=49.86 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: 0.355263 | Sterimol/B1: 2.49128 | Sterimol/B2: 2.64596 | Sterimol/B3: 5.92795 | |||
| Sterimol/B4: 7.02747 | Sterimol/L: 12.6018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 502.586 | Positive charged surface: 293.484 | Negative charged surface: 206.03 | Volume: 284.75 | |||
| Hydrophobic surface: 267.211 | Hydrophilic surface: 235.375 | |||||
| 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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