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| SMILES: | Clc1ccccc1C(=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(22-8-7-14-10-21-11-23-14)26-17(28)15-5-3-4-6-16(15)20/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)=36.8142 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: 0.0217469 | Sterimol/B1: 2.25568 | Sterimol/B2: 3.4394 | Sterimol/B3: 6.05015 | |||
| Sterimol/B4: 8.71595 | Sterimol/L: 16.6704 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.162 | Positive charged surface: 426.156 | Negative charged surface: 237.006 | Volume: 364.375 | |||
| Hydrophobic surface: 519.154 | Hydrophilic surface: 144.008 | |||||
| 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
