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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1n1nnc2c1cccc2NC(=O)C |
| InChI: | InChI=1/C14H17N4O6/c1-6(20)15-7-3-2-4-8-10(7)16-17-18(8)14-13(23)12(22)11(21)9(5-19)24-14/h2-4,9,11-14,19,21-22H,5H2,1H3,(H,15,20)/q-1/t9-,11+,12+,13+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.5056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.312 g/mol | logS: -0.69369 | SlogP: -1.1042 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136091 | Sterimol/B1: 2.14042 | Sterimol/B2: 4.23412 | Sterimol/B3: 5.13031 | |||
| Sterimol/B4: 7.10181 | Sterimol/L: 15.5318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.487 | Positive charged surface: 304.34 | Negative charged surface: 230.147 | Volume: 286.375 | |||
| Hydrophobic surface: 306.027 | Hydrophilic surface: 228.46 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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