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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)=48.637 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: 0.196803 | Sterimol/B1: 2.24002 | Sterimol/B2: 3.73539 | Sterimol/B3: 5.01731 | |||
| Sterimol/B4: 9.30813 | Sterimol/L: 14.1963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.905 | Positive charged surface: 400.329 | Negative charged surface: 158.513 | Volume: 291.5 | |||
| Hydrophobic surface: 359.592 | Hydrophilic surface: 203.313 | |||||
| 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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