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| SMILES: | O=C(Nc1cc(n(c1)C)C(=O)NCCC(=[NH2+])N)C=1N(CC(=N)C=1)C |
| InChI: | InChI=1/C15H21N7O2/c1-21-7-9(16)5-11(21)15(24)20-10-6-12(22(2)8-10)14(23)19-4-3-13(17)18/h5-6,8,16H,3-4,7H2,1-2H3,(H3,17,18)(H,19,23)(H,20,24)/p+1/b16-9- |
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Potential Energy Epot(MMFF94)=19.1839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.388 g/mol | logS: -1.71031 | SlogP: -1.59193 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0309692 | Sterimol/B1: 2.26712 | Sterimol/B2: 2.30586 | Sterimol/B3: 4.50374 | |||
| Sterimol/B4: 7.9668 | Sterimol/L: 19.0404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.961 | Positive charged surface: 476.151 | Negative charged surface: 133.81 | Volume: 316.125 | |||
| Hydrophobic surface: 346.892 | Hydrophilic surface: 263.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| 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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