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| SMILES: | Clc1cnc(nc1)Nc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C16H15ClN4O5/c17-10-7-18-16(19-8-10)20-11-3-1-9(2-4-11)14(24)21-12(15(25)26)5-6-13(22)23/h1-4,7-8,12H,5-6H2,(H,21,24)(H,22,23)(H,25,26)(H,18,19,20)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.8077 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.756 g/mol | logS: -3.98649 | SlogP: -0.748 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0702908 | Sterimol/B1: 2.57341 | Sterimol/B2: 3.92137 | Sterimol/B3: 5.20147 | |||
| Sterimol/B4: 5.65657 | Sterimol/L: 19.1248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.49 | Positive charged surface: 298.405 | Negative charged surface: 312.084 | Volume: 315 | |||
| Hydrophobic surface: 350.528 | Hydrophilic surface: 259.962 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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