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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)N(C)C |
| InChI: | InChI=1/C12H17N6O4/c1-17(2)12-15-9(13)6-10(16-12)18(4-14-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-20H,3H2,1-2H3,(H2,13,15,16)/q-1/t5-,7+,8+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.3709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.306 g/mol | logS: -1.56335 | SlogP: -1.3803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0666778 | Sterimol/B1: 3.46239 | Sterimol/B2: 3.79292 | Sterimol/B3: 4.31228 | |||
| Sterimol/B4: 6.56612 | Sterimol/L: 14.5261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.933 | Positive charged surface: 415.202 | Negative charged surface: 107.73 | Volume: 269.25 | |||
| Hydrophobic surface: 293.556 | Hydrophilic surface: 229.377 | |||||
| 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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