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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)Nc1ccccc1 |
| InChI: | InChI=1/C16H17N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-24H,6H2,(H3,17,19,20,21)/q-1/t9-,11-,12-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.367 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.35 g/mol | logS: -3.25626 | SlogP: 0.2973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0511824 | Sterimol/B1: 3.58578 | Sterimol/B2: 4.03858 | Sterimol/B3: 4.52712 | |||
| Sterimol/B4: 7.30504 | Sterimol/L: 17.484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.204 | Positive charged surface: 385.391 | Negative charged surface: 206.813 | Volume: 313.5 | |||
| Hydrophobic surface: 340.451 | Hydrophilic surface: 251.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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