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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(NCC(=O)[O-])c2nc1)N |
| InChI: | InChI=1/C12H15N6O6/c13-12-16-9(14-1-5(20)21)6-10(17-12)18(3-15-6)11-8(23)7(22)4(2-19)24-11/h3-4,7-8,11,19,22H,1-2H2,(H,20,21)(H3,13,14,16,17)/q-1/p-1/t4-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.6893 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.28 g/mol | logS: -1.68869 | SlogP: -3.2845 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0607019 | Sterimol/B1: 3.04211 | Sterimol/B2: 3.7812 | Sterimol/B3: 4.07149 | |||
| Sterimol/B4: 6.90909 | Sterimol/L: 16.9762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.942 | Positive charged surface: 352.218 | Negative charged surface: 187.724 | Volume: 272.625 | |||
| Hydrophobic surface: 192.388 | Hydrophilic surface: 347.554 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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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