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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)N |
| InChI: | InChI=1/C14H16N4O3/c15-13(19)12(6-11-7-16-9-17-11)18-14(20)21-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H2,15,19)(H,16,17)(H,18,20)/p+1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=8.52122 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.315 g/mol | logS: -2.44851 | SlogP: 0.41797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0739282 | Sterimol/B1: 3.56524 | Sterimol/B2: 4.00048 | Sterimol/B3: 4.85971 | |||
| Sterimol/B4: 5.99682 | Sterimol/L: 16.0357 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.799 | Positive charged surface: 400.495 | Negative charged surface: 148.304 | Volume: 270.125 | |||
| Hydrophobic surface: 312.011 | Hydrophilic surface: 236.788 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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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