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| SMILES: | O1C(C(O)CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H14N5O5/c12-9-5-10(14-2-13-9)16(3-15-5)11-7(20)6(19)8(21-11)4(18)1-17/h2-4,6-8,11,17-19H,1H2,(H2,12,13,14)/q-1/t4-,6+,7+,8+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.4492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.263 g/mol | logS: -0.83166 | SlogP: -2.0854 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17902 | Sterimol/B1: 2.48486 | Sterimol/B2: 3.98583 | Sterimol/B3: 5.52398 | |||
| Sterimol/B4: 5.78745 | Sterimol/L: 13.2522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.761 | Positive charged surface: 325.785 | Negative charged surface: 145.976 | Volume: 244.375 | |||
| Hydrophobic surface: 182.075 | Hydrophilic surface: 289.686 | |||||
| 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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