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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)N |
| InChI: | InChI=1/C10H13N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-18H,1H2,(H4,11,12,14,15)/q-1/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=26.1593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.252 g/mol | logS: -1.35682 | SlogP: -1.8641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107565 | Sterimol/B1: 2.9553 | Sterimol/B2: 3.91095 | Sterimol/B3: 3.9148 | |||
| Sterimol/B4: 6.20614 | Sterimol/L: 13.1584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.948 | Positive charged surface: 332.595 | Negative charged surface: 134.353 | Volume: 232.5 | |||
| Hydrophobic surface: 141.78 | Hydrophilic surface: 325.168 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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