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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCC(CO)C)c2nc1 |
| InChI: | InChI=1/C15H22N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-23H,2-5H2,1H3,(H,16,17,18)/q-1/t8-,9+,11-,12-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.3629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.371 g/mol | logS: -1.51255 | SlogP: -0.5981 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0310299 | Sterimol/B1: 3.29311 | Sterimol/B2: 3.87356 | Sterimol/B3: 4.19061 | |||
| Sterimol/B4: 5.29938 | Sterimol/L: 19.0302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.234 | Positive charged surface: 442.376 | Negative charged surface: 154.857 | Volume: 318.5 | |||
| Hydrophobic surface: 324.938 | Hydrophilic surface: 272.296 | |||||
| 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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