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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC)c2nc1 |
| InChI: | InChI=1/C11H14N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)/q-1/t5-,7+,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.4954 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -1.10978 | SlogP: -0.9868 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0690067 | Sterimol/B1: 3.42318 | Sterimol/B2: 3.44619 | Sterimol/B3: 3.46758 | |||
| Sterimol/B4: 5.04382 | Sterimol/L: 14.5547 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.21 | Positive charged surface: 355.766 | Negative charged surface: 119.444 | Volume: 240 | |||
| Hydrophobic surface: 243.75 | Hydrophilic surface: 231.46 | |||||
| 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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