4-[(Z)-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)iminomethyl]benzonitrile
Formula:C19H16N4OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)iminomethyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)iminomethyl]benzonitrile |
| MolecularFormula | C19H16N4OS |
| Smiles | N#Cc1ccc(/C=N\N(C=Nc2c3c(CCCCC4)c4s2)C3=O)cc1 |
| InChI | InChI=1S/C19H16N4OS/c20-10-13-6-8-14(9-7-13)11-22-23-12-21-18-17(19(23)24)15-4-2-1-3-5-16(15)25-18/h6-9,11-12H,1-5H2 |
| InChIK | QUPHOFHTPHKVFV-UHFFFAOYSA-N |
| TotalMolweight | 348.429 |
| Molweight | 348.429 |
| MonoisotopicMass | 348.104481 |
| CLogP | 3.8626 |
| CLogS | -6.094 |
| H Acceptors | 5 |
| TotalSurfaceArea | 270.04 |
| Relative PSA | 0.27229 |
| PolarSurfaceArea | 97.06 |
| Druglikeness | -2.9517 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)iminomethyl]benzonitrile | 2 - 4-[(Z)-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)iminomethyl]benzonitrile
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