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| SMILES: | Clc1ccccc1C(=O)\N=C(/Nc1nc(cc(n1)C)C)\NCCc1[nH+]c[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)/p+1 |
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Potential Energy Epot(MMFF94)=8.01372 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.878 g/mol | logS: -5.10596 | SlogP: 2.32961 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0335782 | Sterimol/B1: 3.27388 | Sterimol/B2: 3.73952 | Sterimol/B3: 5.41319 | |||
| Sterimol/B4: 9.65396 | Sterimol/L: 16.8282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.144 | Positive charged surface: 475.431 | Negative charged surface: 212.713 | Volume: 374.75 | |||
| Hydrophobic surface: 497.861 | Hydrophilic surface: 190.283 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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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