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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(Nc3ccccc3)c2nc1 |
| InChI: | InChI=1/C16H16N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-23H,6H2,(H,17,18,20)/q-1/t10-,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.9197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.335 g/mol | logS: -2.93364 | SlogP: 0.7151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0416168 | Sterimol/B1: 3.75206 | Sterimol/B2: 3.83901 | Sterimol/B3: 4.25091 | |||
| Sterimol/B4: 5.10735 | Sterimol/L: 18.278 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.232 | Positive charged surface: 372.442 | Negative charged surface: 202.79 | Volume: 301.875 | |||
| Hydrophobic surface: 368.719 | Hydrophilic surface: 206.513 | |||||
| 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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