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| SMILES: | O1C(CO)C(O)C([O-])C1n1nc2c(nc(nc2OC)N)n1 |
| InChI: | InChI=1/C10H13N6O5/c1-20-8-4-7(12-10(11)13-8)15-16(14-4)9-6(19)5(18)3(2-17)21-9/h3,5-6,9,17-18H,2H2,1H3,(H2,11,12,15)/q-1/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.3653 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.251 g/mol | logS: -1.0384 | SlogP: -2.0427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0768971 | Sterimol/B1: 2.49057 | Sterimol/B2: 3.24618 | Sterimol/B3: 4.55598 | |||
| Sterimol/B4: 6.71557 | Sterimol/L: 13.8523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.971 | Positive charged surface: 344.672 | Negative charged surface: 152.299 | Volume: 240.25 | |||
| Hydrophobic surface: 191.188 | Hydrophilic surface: 305.783 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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