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| SMILES: | O1C(C#N)(C[O-])C(O)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C11H12N3O5/c1-6-3-14(10(18)13-9(6)17)8-2-7(16)11(4-12,5-15)19-8/h3,7-8,16H,2,5H2,1H3,(H,13,17,18)/q-1/t7-,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=31.4516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.233 g/mol | logS: -0.7418 | SlogP: -0.757816 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125733 | Sterimol/B1: 2.5849 | Sterimol/B2: 3.83126 | Sterimol/B3: 4.14472 | |||
| Sterimol/B4: 5.37514 | Sterimol/L: 12.4387 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 451.46 | Positive charged surface: 236.862 | Negative charged surface: 214.598 | Volume: 228.625 | |||
| Hydrophobic surface: 186.341 | Hydrophilic surface: 265.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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