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| SMILES: | O1C(C=CC1N1C=C(CNCC#C)C(=O)NC1=O)CO |
| InChI: | InChI=1/C13H15N3O4/c1-2-5-14-6-9-7-16(13(19)15-12(9)18)11-4-3-10(8-17)20-11/h1,3-4,7,10-11,14,17H,5-6,8H2,(H,15,18,19)/t10-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=24.8414 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.28 g/mol | logS: -1.47773 | SlogP: -1.08169 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0919853 | Sterimol/B1: 2.70057 | Sterimol/B2: 3.86384 | Sterimol/B3: 4.35976 | |||
| Sterimol/B4: 5.06882 | Sterimol/L: 15.2568 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.38 | Positive charged surface: 303.213 | Negative charged surface: 195.167 | Volume: 251.875 | |||
| Hydrophobic surface: 268.423 | Hydrophilic surface: 229.957 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
