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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2cc1 |
| InChI: | InChI=1/C11H12N3O5/c15-3-6-7(16)8(17)11(19-6)14-2-1-5-9(14)12-4-13-10(5)18/h1-2,4,6-8,11,15-16H,3H2,(H,12,13,18)/q-1/t6-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.6613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.233 g/mol | logS: -0.37233 | SlogP: -0.9635 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114319 | Sterimol/B1: 2.43323 | Sterimol/B2: 3.1664 | Sterimol/B3: 4.22043 | |||
| Sterimol/B4: 6.21051 | Sterimol/L: 13.249 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 442.987 | Positive charged surface: 268.484 | Negative charged surface: 174.503 | Volume: 221.5 | |||
| Hydrophobic surface: 195.712 | Hydrophilic surface: 247.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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