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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCC(O)(C)C)c2nc1 |
| InChI: | InChI=1/C15H22N5O5/c1-15(2,24)3-4-16-12-9-13(18-6-17-12)20(7-19-9)14-11(23)10(22)8(5-21)25-14/h6-8,10-11,14,21-22,24H,3-5H2,1-2H3,(H,16,17,18)/q-1/t8-,10+,11+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=61.5923 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.371 g/mol | logS: -1.76343 | SlogP: -0.4556 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046212 | Sterimol/B1: 2.5841 | Sterimol/B2: 4.15336 | Sterimol/B3: 4.65662 | |||
| Sterimol/B4: 5.32573 | Sterimol/L: 18.8435 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.727 | Positive charged surface: 435.66 | Negative charged surface: 166.067 | Volume: 315.875 | |||
| Hydrophobic surface: 318.591 | Hydrophilic surface: 283.136 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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