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| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)NC)C1[O-] |
| InChI: | InChI=1/C12H15ClN7O4/c1-15-12(23)17-5-4(2-21)24-10(7(5)22)20-3-16-6-8(14)18-11(13)19-9(6)20/h3-5,7,10,21H,2H2,1H3,(H2,14,18,19)(H2,15,17,23)/q-1/t4-,5-,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.0051 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.75 g/mol | logS: -2.58656 | SlogP: -0.8562 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0430722 | Sterimol/B1: 2.54232 | Sterimol/B2: 4.39591 | Sterimol/B3: 4.70862 | |||
| Sterimol/B4: 7.55467 | Sterimol/L: 16.3533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.193 | Positive charged surface: 353.433 | Negative charged surface: 204.76 | Volume: 290.625 | |||
| Hydrophobic surface: 286.458 | Hydrophilic surface: 271.735 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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