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| SMILES: | Clc1ccccc1Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C16H15ClN5O4/c17-8-3-1-2-4-9(8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-24H,5H2,(H,18,19,21)/q-1/t10-,12+,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.7989 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.78 g/mol | logS: -3.66793 | SlogP: 1.3685 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0364331 | Sterimol/B1: 3.38913 | Sterimol/B2: 4.164 | Sterimol/B3: 4.20706 | |||
| Sterimol/B4: 6.00887 | Sterimol/L: 17.7112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.581 | Positive charged surface: 338.037 | Negative charged surface: 245.544 | Volume: 317.125 | |||
| Hydrophobic surface: 373.264 | Hydrophilic surface: 210.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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