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| SMILES: | O1C(CO)(C)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H14N5O4/c1-11(2-17)7(19)6(18)10(20-11)16-4-15-5-8(12)13-3-14-9(5)16/h3-4,6-7,10,17,19H,2H2,1H3,(H2,12,13,14)/q-1/t6-,7-,10+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=67.7733 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -1.36141 | SlogP: -1.0562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0873629 | Sterimol/B1: 2.26663 | Sterimol/B2: 4.18198 | Sterimol/B3: 4.54382 | |||
| Sterimol/B4: 5.82904 | Sterimol/L: 13.7208 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 459.128 | Positive charged surface: 321.992 | Negative charged surface: 137.136 | Volume: 239.5 | |||
| Hydrophobic surface: 181.677 | Hydrophilic surface: 277.451 | |||||
| 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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