4-[(Z)-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)iminomethyl]benzonitrile
Formula:C17H12N4OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)iminomethyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)iminomethyl]benzonitrile |
| MolecularFormula | C17H12N4OS |
| Smiles | N#Cc1ccc(/C=N\N(C=Nc2c3c(CCC4)c4s2)C3=O)cc1 |
| InChI | InChI=1S/C17H12N4OS/c18-8-11-4-6-12(7-5-11)9-20-21-10-19-16-15(17(21)22)13-2-1-3-14(13)23-16/h4-7,9-10H,1-3H2 |
| InChIK | WONIBMYXMKCDLM-UHFFFAOYSA-N |
| TotalMolweight | 320.375 |
| Molweight | 320.375 |
| MonoisotopicMass | 320.073181 |
| CLogP | 3.1786 |
| CLogS | -5.554 |
| H Acceptors | 5 |
| TotalSurfaceArea | 242.52 |
| Relative PSA | 0.30319 |
| PolarSurfaceArea | 97.06 |
| Druglikeness | -0.62167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)iminomethyl]benzonitrile | 2 - 4-[(Z)-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)iminomethyl]benzonitrile
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