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| SMILES: | O=C(Nc1ncccc1)c1ccc(NC(=O)CCCC(=O)[O-])cc1 |
| InChI: | InChI=1/C17H17N3O4/c21-15(5-3-6-16(22)23)19-13-9-7-12(8-10-13)17(24)20-14-4-1-2-11-18-14/h1-2,4,7-11H,3,5-6H2,(H,19,21)(H,22,23)(H,18,20,24)/p-1 |
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Potential Energy Epot(MMFF94)=43.4631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.332 g/mol | logS: -2.83198 | SlogP: 1.1926 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0121162 | Sterimol/B1: 2.10763 | Sterimol/B2: 2.39664 | Sterimol/B3: 3.46036 | |||
| Sterimol/B4: 5.09627 | Sterimol/L: 22.1721 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.481 | Positive charged surface: 352.183 | Negative charged surface: 246.298 | Volume: 304 | |||
| Hydrophobic surface: 394.046 | Hydrophilic surface: 204.435 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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