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| SMILES: | O(C(=O)C(NC(=O)C([NH3+])CO)Cc1c2c([nH]c1)cccc2)C |
| InChI: | InChI=1/C15H19N3O4/c1-22-15(21)13(18-14(20)11(16)8-19)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7,11,13,17,19H,6,8,16H2,1H3,(H,18,20)/p+1/t11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=47.5845 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.342 g/mol | logS: -1.75498 | SlogP: -1.02903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.187289 | Sterimol/B1: 2.5432 | Sterimol/B2: 4.10991 | Sterimol/B3: 4.2616 | |||
| Sterimol/B4: 8.10176 | Sterimol/L: 14.1612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.033 | Positive charged surface: 395.431 | Negative charged surface: 149.813 | Volume: 291.25 | |||
| Hydrophobic surface: 337.67 | Hydrophilic surface: 210.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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