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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2c(nc1)c(ncc2)N |
| InChI: | InChI=1/C11H13N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-17H,3H2,(H2,12,13)/q-1/t6-,8-,9-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.5722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.249 g/mol | logS: -0.1087 | SlogP: -0.8413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0542225 | Sterimol/B1: 2.47224 | Sterimol/B2: 2.79875 | Sterimol/B3: 3.65903 | |||
| Sterimol/B4: 5.76173 | Sterimol/L: 13.29 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 438.178 | Positive charged surface: 298.28 | Negative charged surface: 139.898 | Volume: 225.25 | |||
| Hydrophobic surface: 209.587 | Hydrophilic surface: 228.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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