4-[5-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C25H23N7O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(Z)-[(4-anilino-6-morpholin-4-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-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C25H23N7O4 |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=N\Nc2nc(N3CCOCC3)nc(Nc3ccccc3)n2)o1)=O |
| InChI | InChI=1S/C25H23N7O4/c33-22(34)18-8-6-17(7-9-18)21-11-10-20(36-21)16-26-31-24-28-23(27-19-4-2-1-3-5-19)29-25(30-24)32-12-14-35-15-13-32/h1-11,16H,12-15H2,(H,33,34)(H2,27,28,29,30,31) |
| InChIK | MOBGCBSDYHYECI-UHFFFAOYSA-N |
| TotalMolweight | 485.503 |
| Molweight | 485.503 |
| MonoisotopicMass | 485.181153 |
| CLogP | 5.3747 |
| CLogS | -6.489 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 372.13 |
| Relative PSA | 0.32553 |
| PolarSurfaceArea | 138 |
| Druglikeness | 5.1873 |
| 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 | 11 |
| Electronegative Atoms | 11 |
| 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-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
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