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| SMILES: | Clc1ccc(cc1)C1=NNCC1NC(Cc1nc[nH]c1)C(=O)[O-] |
| InChI: | InChI=1/C15H16ClN5O2/c16-10-3-1-9(2-4-10)14-13(7-19-21-14)20-12(15(22)23)5-11-6-17-8-18-11/h1-4,6,8,12-13,19-20H,5,7H2,(H,17,18)(H,22,23)/p-1/t12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.8571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.771 g/mol | logS: -2.97472 | SlogP: -0.31023 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153697 | Sterimol/B1: 2.21425 | Sterimol/B2: 3.36256 | Sterimol/B3: 3.76502 | |||
| Sterimol/B4: 8.14549 | Sterimol/L: 12.6089 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.769 | Positive charged surface: 275.831 | Negative charged surface: 233.939 | Volume: 295.375 | |||
| Hydrophobic surface: 322.702 | Hydrophilic surface: 187.067 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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