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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc([N+](C)(C)C)c2nc1)N |
| InChI: | InChI=1/C13H20N6O4/c1-19(2,3)11-7-10(16-13(14)17-11)18(5-15-7)12-9(22)8(21)6(4-20)23-12/h5-6,8-9,12,20-21H,4H2,1-3H3,(H2,14,16,17)/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=21.1529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.341 g/mol | logS: -1.43297 | SlogP: -1.2496 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0913896 | Sterimol/B1: 2.69066 | Sterimol/B2: 2.74482 | Sterimol/B3: 5.24562 | |||
| Sterimol/B4: 6.79799 | Sterimol/L: 15.295 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.103 | Positive charged surface: 440.764 | Negative charged surface: 101.339 | Volume: 288.125 | |||
| Hydrophobic surface: 277.375 | Hydrophilic surface: 264.728 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 1 | |||
| 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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