3-bromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]benzamide
Formula:C18H13N4OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-bromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 3-bromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]benzamide |
| MolecularFormula | C18H13N4OBr |
| Smiles | N#CCn1c(cccc2)c2c(/C=N\NC(c2cccc(Br)c2)=O)c1 |
| InChI | InChI=1S/C18H13BrN4O/c19-15-5-3-4-13(10-15)18(24)22-21-11-14-12-23(9-8-20)17-7-2-1-6-16(14)17/h1-7,10-12H,9H2,(H,22,24) |
| InChIK | PLNIUHHMLASRRP-UHFFFAOYSA-N |
| TotalMolweight | 381.232 |
| Molweight | 381.232 |
| MonoisotopicMass | 380.027272 |
| CLogP | 3.6006 |
| CLogS | -4.896 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 264.89 |
| Relative PSA | 0.21307 |
| PolarSurfaceArea | 70.18 |
| Druglikeness | 0.081659 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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