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| SMILES: | O1C(CO)C(O)C([O-])C1n1cnc(C(=O)NN)c1C(=O)NN |
| InChI: | InChI=1/C10H15N6O6/c11-14-8(20)4-5(9(21)15-12)16(2-13-4)10-7(19)6(18)3(1-17)22-10/h2-3,6-7,10,17-18H,1,11-12H2,(H,14,20)(H,15,21)/q-1/t3-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.9596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.266 g/mol | logS: -0.28916 | SlogP: -3.7647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.099671 | Sterimol/B1: 2.2362 | Sterimol/B2: 3.67925 | Sterimol/B3: 3.75568 | |||
| Sterimol/B4: 7.65673 | Sterimol/L: 14.5218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.27 | Positive charged surface: 315.475 | Negative charged surface: 175.796 | Volume: 253.5 | |||
| Hydrophobic surface: 136.676 | Hydrophilic surface: 354.594 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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