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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)NN)C1[NH2+]CCC1 |
| InChI: | InChI=1/C14H20N4O2/c15-18-14(20)12(9-10-5-2-1-3-6-10)17-13(19)11-7-4-8-16-11/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,19)(H,18,20)/p+1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.8462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.348 g/mol | logS: -2.1459 | SlogP: -1.57043 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172175 | Sterimol/B1: 2.35304 | Sterimol/B2: 3.49872 | Sterimol/B3: 4.09395 | |||
| Sterimol/B4: 9.16012 | Sterimol/L: 13.0502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.844 | Positive charged surface: 362.343 | Negative charged surface: 154.502 | Volume: 276.5 | |||
| Hydrophobic surface: 314.45 | Hydrophilic surface: 202.394 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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