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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)N=C(NC)c2nc1 |
| InChI: | InChI=1/C11H14N5O5/c1-12-8-5-9(15-11(20)14-8)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15,20)/q-1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.0053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.263 g/mol | logS: -0.63119 | SlogP: -1.4602 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0482047 | Sterimol/B1: 2.8214 | Sterimol/B2: 3.73567 | Sterimol/B3: 3.76211 | |||
| Sterimol/B4: 5.76903 | Sterimol/L: 14.3802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.671 | Positive charged surface: 338.764 | Negative charged surface: 140.907 | Volume: 244.625 | |||
| Hydrophobic surface: 251.761 | Hydrophilic surface: 227.91 | |||||
| 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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