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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)=22.8313 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: 0.102394 | Sterimol/B1: 2.16328 | Sterimol/B2: 2.74278 | Sterimol/B3: 5.39646 | |||
| Sterimol/B4: 7.59859 | Sterimol/L: 14.4696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.641 | Positive charged surface: 433.214 | Negative charged surface: 99.4261 | Volume: 290.375 | |||
| Hydrophobic surface: 273.445 | Hydrophilic surface: 259.196 | |||||
| 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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