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| SMILES: | O(CC(=O)NCCc1nc2cc(ccc2n1C1CC1)C(=O)[O-])C |
| InChI: | InChI=1/C16H19N3O4/c1-23-9-15(20)17-7-6-14-18-12-8-10(16(21)22)2-5-13(12)19(14)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,17,20)(H,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=58.1861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.337 g/mol | logS: -2.66288 | SlogP: 0.13527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0326713 | Sterimol/B1: 2.67443 | Sterimol/B2: 3.78419 | Sterimol/B3: 5.21225 | |||
| Sterimol/B4: 5.78857 | Sterimol/L: 18.676 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.81 | Positive charged surface: 382.606 | Negative charged surface: 197.204 | Volume: 298.625 | |||
| Hydrophobic surface: 378.534 | Hydrophilic surface: 201.276 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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