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| SMILES: | Fc1cc(N2C(=O)C3N(CCC(NC(=O)c4n(ccc4)C)C3)C2=O)ccc1 |
| InChI: | InChI=1/C19H19FN4O3/c1-22-8-3-6-15(22)17(25)21-13-7-9-23-16(11-13)18(26)24(19(23)27)14-5-2-4-12(20)10-14/h2-6,8,10,13,16H,7,9,11H2,1H3,(H,21,25)/t13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.3237 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.384 g/mol | logS: -3.03034 | SlogP: 2.253 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0728091 | Sterimol/B1: 3.65642 | Sterimol/B2: 3.86933 | Sterimol/B3: 4.09345 | |||
| Sterimol/B4: 5.45612 | Sterimol/L: 18.5355 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.152 | Positive charged surface: 356.274 | Negative charged surface: 235.878 | Volume: 331.75 | |||
| Hydrophobic surface: 477.777 | Hydrophilic surface: 114.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: no related molecules available.