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| SMILES: | O=C(NC\C=N\NC(=O)N)C(NC(=O)C[NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C14H20N6O3/c15-9-12(21)19-11(8-10-4-2-1-3-5-10)13(22)17-6-7-18-20-14(16)23/h1-5,7,11H,6,8-9,15H2,(H,17,22)(H,19,21)(H3,16,20,23)/p+1/b18-7+/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.8199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.361 g/mol | logS: -1.79104 | SlogP: -2.27393 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0695651 | Sterimol/B1: 2.53062 | Sterimol/B2: 3.12093 | Sterimol/B3: 3.27831 | |||
| Sterimol/B4: 9.39337 | Sterimol/L: 16.0548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.903 | Positive charged surface: 432.057 | Negative charged surface: 177.846 | Volume: 306.25 | |||
| Hydrophobic surface: 284.298 | Hydrophilic surface: 325.605 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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