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| SMILES: | O=C(Nc1cc(n(c1)C)C(=O)NCCC(N)=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)/b16-9- |
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Potential Energy Epot(MMFF94)=71.4373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.38 g/mol | logS: -1.7347 | SlogP: 0.22774 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.00978323 | Sterimol/B1: 2.3934 | Sterimol/B2: 2.51441 | Sterimol/B3: 2.56837 | |||
| Sterimol/B4: 9.51095 | Sterimol/L: 18.3071 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.15 | Positive charged surface: 457.183 | Negative charged surface: 157.968 | Volume: 314.875 | |||
| Hydrophobic surface: 329.715 | Hydrophilic surface: 285.435 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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