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| SMILES: | O1C(COC(=O)c2cccnc2)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C16H15N6O5/c17-13-10-14(20-6-19-13)22(7-21-10)15-12(24)11(23)9(27-15)5-26-16(25)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,15,23H,5H2,(H2,17,19,20)/q-1/t9-,11+,12-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=80.3634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.333 g/mol | logS: -2.15467 | SlogP: -0.1866 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0507991 | Sterimol/B1: 3.58999 | Sterimol/B2: 3.66368 | Sterimol/B3: 4.57965 | |||
| Sterimol/B4: 7.41718 | Sterimol/L: 17.4286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.432 | Positive charged surface: 417.891 | Negative charged surface: 180.541 | Volume: 314.25 | |||
| Hydrophobic surface: 312.198 | Hydrophilic surface: 286.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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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