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| SMILES: | O1C(C(O)C)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H14N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-18H,1H3,(H2,12,13,14)/q-1/t4-,6-,7+,8-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.6782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -1.36141 | SlogP: -1.0578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120485 | Sterimol/B1: 2.13652 | Sterimol/B2: 3.3034 | Sterimol/B3: 4.44919 | |||
| Sterimol/B4: 7.11228 | Sterimol/L: 14.5113 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.481 | Positive charged surface: 327.384 | Negative charged surface: 145.097 | Volume: 237.375 | |||
| Hydrophobic surface: 185.46 | Hydrophilic surface: 287.021 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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