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| SMILES: | Clc1ccc(cc1)C(=O)\N=C(/Nc1nc(cc(n1)C)C)\NCCc1nc[nH]c1 |
| InChI: | InChI=1/C19H20ClN7O/c1-12-9-13(2)25-19(24-12)27-18(22-8-7-16-10-21-11-23-16)26-17(28)14-3-5-15(20)6-4-14/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)(H2,22,24,25,26,27,28) |
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Potential Energy Epot(MMFF94)=29.7068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.87 g/mol | logS: -5.13035 | SlogP: 2.91051 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0215139 | Sterimol/B1: 2.25046 | Sterimol/B2: 3.44335 | Sterimol/B3: 5.99814 | |||
| Sterimol/B4: 8.72363 | Sterimol/L: 17.8999 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.302 | Positive charged surface: 417.298 | Negative charged surface: 253.004 | Volume: 364.75 | |||
| Hydrophobic surface: 516.89 | Hydrophilic surface: 153.412 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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
