4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile
Formula:C19H22N8O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile |
| MolecularFormula | C19H22N8O2 |
| Smiles | N#Cc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 |
| InChI | InChI=1S/C19H22N8O2/c20-13-15-1-3-16(4-2-15)14-21-25-17-22-18(26-5-9-28-10-6-26)24-19(23-17)27-7-11-29-12-8-27/h1-4,14H,5-12H2,(H,22,23,24,25) |
| InChIK | ADFCTHRXKVDNJN-UHFFFAOYSA-N |
| TotalMolweight | 394.438 |
| Molweight | 394.438 |
| MonoisotopicMass | 394.186572 |
| CLogP | 3.4361 |
| CLogS | -4.314 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 310.91 |
| Relative PSA | 0.31051 |
| PolarSurfaceArea | 111.79 |
| Druglikeness | -0.9815 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 12 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile | 2 - 4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile
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