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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1CC(=O)NCC |
| InChI: | InChI=1/C14H19N6O5/c1-2-16-8(22)3-7-19-9-12(15)17-5-18-13(9)20(7)14-11(24)10(23)6(4-21)25-14/h5-6,10-11,14,21,23H,2-4H2,1H3,(H,16,22)(H2,15,17,18)/q-1/t6-,10+,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.9598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.343 g/mol | logS: -1.40083 | SlogP: -1.76773 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103598 | Sterimol/B1: 2.99819 | Sterimol/B2: 3.7963 | Sterimol/B3: 4.92016 | |||
| Sterimol/B4: 6.74753 | Sterimol/L: 14.1389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.044 | Positive charged surface: 390.034 | Negative charged surface: 150.009 | Volume: 302.625 | |||
| Hydrophobic surface: 254.381 | Hydrophilic surface: 285.663 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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