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| SMILES: | O=C([O-])c1cc2ncnc(NC(CC(C)C)C(=O)[O-])c2cc1 |
| InChI: | InChI=1/C15H17N3O4/c1-8(2)5-12(15(21)22)18-13-10-4-3-9(14(19)20)6-11(10)16-7-17-13/h3-4,6-8,12H,5H2,1-2H3,(H,19,20)(H,21,22)(H,16,17,18)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.302 g/mol | logS: -4.2877 | SlogP: -0.4302 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.182079 | Sterimol/B1: 2.52996 | Sterimol/B2: 3.95308 | Sterimol/B3: 4.56106 | |||
| Sterimol/B4: 7.00755 | Sterimol/L: 13.9265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.864 | Positive charged surface: 276.612 | Negative charged surface: 237.687 | Volume: 275.25 | |||
| Hydrophobic surface: 249.217 | Hydrophilic surface: 268.647 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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