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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)C |
| InChI: | InChI=1/C11H13N4O5/c1-4-13-9-6(10(19)14-4)12-3-15(9)11-8(18)7(17)5(2-16)20-11/h3,5,7-8,11,16-17H,2H2,1H3,(H,13,14,19)/q-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=52.1587 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.248 g/mol | logS: -0.79733 | SlogP: -1.1784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108349 | Sterimol/B1: 2.22959 | Sterimol/B2: 3.3594 | Sterimol/B3: 4.77629 | |||
| Sterimol/B4: 6.4713 | Sterimol/L: 13.416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.011 | Positive charged surface: 293.745 | Negative charged surface: 177.266 | Volume: 233.25 | |||
| Hydrophobic surface: 245.293 | Hydrophilic surface: 225.718 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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