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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnc2c1ncnc2NCCCC |
| InChI: | InChI=1/C13H19N6O4/c1-2-3-4-14-11-8-12(16-6-15-11)19(18-17-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,14,15,16)/q-1/t7-,9+,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.2887 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.333 g/mol | logS: -1.50606 | SlogP: -0.4215 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0435748 | Sterimol/B1: 2.76342 | Sterimol/B2: 3.89503 | Sterimol/B3: 3.94153 | |||
| Sterimol/B4: 6.70674 | Sterimol/L: 17.6498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.837 | Positive charged surface: 406.64 | Negative charged surface: 161.197 | Volume: 287.875 | |||
| Hydrophobic surface: 315.105 | Hydrophilic surface: 252.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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