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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCC(C)=C)c2nc1 |
| InChI: | InChI=1/C15H20N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-22H,1,3-5H2,2H3,(H,16,17,18)/q-1/t9-,11+,12+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.8165 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.356 g/mol | logS: -2.13178 | SlogP: 0.3496 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0433516 | Sterimol/B1: 2.82332 | Sterimol/B2: 3.69889 | Sterimol/B3: 4.32254 | |||
| Sterimol/B4: 4.98369 | Sterimol/L: 18.586 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.733 | Positive charged surface: 413.65 | Negative charged surface: 177.083 | Volume: 305.125 | |||
| Hydrophobic surface: 338.175 | Hydrophilic surface: 252.558 | |||||
| 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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