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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(=O)c3ccccc3)c2nc1 |
| InChI: | InChI=1/C17H16N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23-24H,6H2,(H,18,19,21,26)/q-1/t10-,12+,13-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.4779 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.345 g/mol | logS: -3.28331 | SlogP: 0.2238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0403974 | Sterimol/B1: 2.97083 | Sterimol/B2: 3.77137 | Sterimol/B3: 3.83102 | |||
| Sterimol/B4: 7.37861 | Sterimol/L: 17.7754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.07 | Positive charged surface: 370.775 | Negative charged surface: 226.294 | Volume: 321.375 | |||
| Hydrophobic surface: 343.679 | Hydrophilic surface: 253.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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