4-[5-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C26H25N7O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 4-[5-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C26H25N7O3 |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=N\Nc2nc(N3CCCCC3)nc(Nc3ccccc3)n2)o1)=O |
| InChI | InChI=1S/C26H25N7O3/c34-23(35)19-11-9-18(10-12-19)22-14-13-21(36-22)17-27-32-25-29-24(28-20-7-3-1-4-8-20)30-26(31-25)33-15-5-2-6-16-33/h1,3-4,7-14,17H,2,5-6,15-16H2,(H,34,35)(H2,28,29,30,31,32) |
| InChIK | VVLOYJYWFVYSAA-UHFFFAOYSA-N |
| TotalMolweight | 483.531 |
| Molweight | 483.531 |
| MonoisotopicMass | 483.201888 |
| CLogP | 6.5387 |
| CLogS | -7.378 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 375.89 |
| Relative PSA | 0.29567 |
| PolarSurfaceArea | 128.77 |
| Druglikeness | 4.2755 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[5-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
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