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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)NN)C1NCCC1 |
| 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)/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.5784 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.34 g/mol | logS: -2.17029 | SlogP: -0.54423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107 | Sterimol/B1: 2.52113 | Sterimol/B2: 3.22616 | Sterimol/B3: 3.60054 | |||
| Sterimol/B4: 10.2796 | Sterimol/L: 12.6398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.436 | Positive charged surface: 353.653 | Negative charged surface: 172.784 | Volume: 270.5 | |||
| Hydrophobic surface: 353.759 | Hydrophilic surface: 172.677 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
