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| SMILES: | Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1OP(=O)([O-])[O-] |
| InChI: | InChI=1/C12H13Cl2N2O7P/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(23-24(19,20)21)10(18)9(3-17)22-12/h1-2,4,9-12,17-18H,3H2,(H2,19,20,21)/p-2/t9-,10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=11.6634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.107 g/mol | logS: -2.66238 | SlogP: -1.1671 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0963687 | Sterimol/B1: 3.55341 | Sterimol/B2: 3.59866 | Sterimol/B3: 3.61102 | |||
| Sterimol/B4: 7.28031 | Sterimol/L: 14.2444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.072 | Positive charged surface: 198.535 | Negative charged surface: 323.537 | Volume: 285.875 | |||
| Hydrophobic surface: 308.413 | Hydrophilic surface: 213.659 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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