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| SMILES: | Fc1ccc(NC(=O)C(Cc2ccc(cc2)CC)c2nnn[n-]2)cc1 |
| InChI: | InChI=1/C18H18FN5O/c1-2-12-3-5-13(6-4-12)11-16(17-21-23-24-22-17)18(25)20-15-9-7-14(19)8-10-15/h3-10,16H,2,11H2,1H3,(H2,20,21,22,23,24,25)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.1761 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.366 g/mol | logS: -4.21118 | SlogP: 2.49524 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513662 | Sterimol/B1: 3.06309 | Sterimol/B2: 3.35516 | Sterimol/B3: 3.84176 | |||
| Sterimol/B4: 6.30176 | Sterimol/L: 19.2858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.635 | Positive charged surface: 287.628 | Negative charged surface: 305.007 | Volume: 316.875 | |||
| Hydrophobic surface: 444 | Hydrophilic surface: 148.635 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| 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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