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| SMILES: | O1C(CNC(OC)=O)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H15N6O5/c1-22-12(21)14-2-5-7(19)8(20)11(23-5)18-4-17-6-9(13)15-3-16-10(6)18/h3-5,7-8,11,19H,2H2,1H3,(H,14,21)(H2,13,15,16)/q-1/t5-,7-,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=32.2753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.289 g/mol | logS: -1.48613 | SlogP: -1.0826 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905603 | Sterimol/B1: 2.41622 | Sterimol/B2: 3.87888 | Sterimol/B3: 4.01086 | |||
| Sterimol/B4: 7.35324 | Sterimol/L: 16.4751 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.943 | Positive charged surface: 394.448 | Negative charged surface: 145.495 | Volume: 268 | |||
| Hydrophobic surface: 232.323 | Hydrophilic surface: 307.62 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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