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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCc3cc(O)c(O)cc3)c2nc1 |
| InChI: | InChI=1/C18H20N5O6/c24-6-12-14(27)15(28)18(29-12)23-8-22-13-16(20-7-21-17(13)23)19-4-3-9-1-2-10(25)11(26)5-9/h1-2,5,7-8,12,14-15,18,24-27H,3-4,6H2,(H,19,20,21)/q-1/t12-,14+,15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.989 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.387 g/mol | logS: -2.21525 | SlogP: 0.03727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458562 | Sterimol/B1: 2.40869 | Sterimol/B2: 3.18755 | Sterimol/B3: 5.33272 | |||
| Sterimol/B4: 6.16735 | Sterimol/L: 20.472 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.372 | Positive charged surface: 442.627 | Negative charged surface: 209.745 | Volume: 351.875 | |||
| Hydrophobic surface: 334.595 | Hydrophilic surface: 317.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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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