4-[5-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C27H21N7O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 4-[5-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C27H21N7O3 |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1)=O |
| InChI | InChI=1S/C27H21N7O3/c35-24(36)19-13-11-18(12-14-19)23-16-15-22(37-23)17-28-34-27-32-25(29-20-7-3-1-4-8-20)31-26(33-27)30-21-9-5-2-6-10-21/h1-17H,(H,35,36)(H3,29,30,31,32,33,34) |
| InChIK | GZXSLWFHQYZQSY-UHFFFAOYSA-N |
| TotalMolweight | 491.51 |
| Molweight | 491.51 |
| MonoisotopicMass | 491.170588 |
| CLogP | 7.2361 |
| CLogS | -7.964 |
| H Acceptors | 10 |
| H Donors | 4 |
| TotalSurfaceArea | 381.51 |
| Relative PSA | 0.31205 |
| PolarSurfaceArea | 137.56 |
| Druglikeness | 4.3755 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 1 |
| Symmetricatoms | 13 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[5-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off