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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NCC |
| InChI: | InChI=1/C12H17N6O4/c1-2-14-12-17-6-9(13)15-4-16-10(6)18(12)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-20H,2-3H2,1H3,(H,14,17)(H2,13,15,16)/q-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=35.5763 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.306 g/mol | logS: -1.75961 | SlogP: -1.0145 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589067 | Sterimol/B1: 1.969 | Sterimol/B2: 2.70646 | Sterimol/B3: 3.33222 | |||
| Sterimol/B4: 9.78498 | Sterimol/L: 12.2921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.457 | Positive charged surface: 390.016 | Negative charged surface: 121.441 | Volume: 265.125 | |||
| Hydrophobic surface: 242.821 | Hydrophilic surface: 268.636 | |||||
| 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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