3-[5-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C22H14N7O4F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[5-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C22H14N7O4F |
| Smiles | OC(c1cccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc(cc3)ccc3F)o2)c1)=O |
| InChI | InChI=1S/C22H14FN7O4/c23-14-4-6-15(7-5-14)25-18-19(27-21-20(26-18)29-34-30-21)28-24-11-16-8-9-17(33-16)12-2-1-3-13(10-12)22(31)32/h1-11H,(H,31,32)(H,25,26,29)(H,27,28,30) |
| InChIK | PJFPFNLJMAFULO-UHFFFAOYSA-N |
| TotalMolweight | 459.396 |
| Molweight | 459.396 |
| MonoisotopicMass | 459.109131 |
| CLogP | 6.1136 |
| CLogS | -7.303 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 339.69 |
| Relative PSA | 0.39056 |
| PolarSurfaceArea | 151.56 |
| Druglikeness | 3.9963 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[5-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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