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| SMILES: | Clc1cc2c([nH]cc2CCN/C(=N/C(=O)C2CC2)/Nc2nc(cc(n2)C)C)cc1 |
| InChI: | InChI=1/C21H23ClN6O/c1-12-9-13(2)26-21(25-12)28-20(27-19(29)14-3-4-14)23-8-7-15-11-24-18-6-5-16(22)10-17(15)18/h5-6,9-11,14,24H,3-4,7-8H2,1-2H3,(H2,23,25,26,27,28,29) |
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Potential Energy Epot(MMFF94)=32.6779 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.909 g/mol | logS: -5.20407 | SlogP: 3.76491 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.08451 | Sterimol/B1: 5.07215 | Sterimol/B2: 5.33865 | Sterimol/B3: 6.17146 | |||
| Sterimol/B4: 7.58605 | Sterimol/L: 16.9395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.016 | Positive charged surface: 424.925 | Negative charged surface: 282.531 | Volume: 386.625 | |||
| Hydrophobic surface: 547.37 | Hydrophilic surface: 164.646 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.