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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2c(nc(nc2N)C)nc1 |
| InChI: | InChI=1/C11H14N5O4/c1-4-14-9(12)6-10(15-4)13-3-16(6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)/q-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=11.3806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -1.02649 | SlogP: -1.13788 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0460116 | Sterimol/B1: 2.80738 | Sterimol/B2: 3.34427 | Sterimol/B3: 4.02249 | |||
| Sterimol/B4: 4.7811 | Sterimol/L: 14.4795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 460.929 | Positive charged surface: 309.095 | Negative charged surface: 151.834 | Volume: 236.625 | |||
| Hydrophobic surface: 239.922 | Hydrophilic surface: 221.007 | |||||
| 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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