(6Z)-6-[(2-hydroxyethylamino)methylidene]-2,5-dioxo-7,8-dihydro-1H-quinoline-3-carbonitrile
Formula:C13H13N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[(2-hydroxyethylamino)methylidene]-2,5-dioxo-7,8-dihydro-1H-quinoline-3-carbonitrile is a drug-like molecule.
| MolName | (6Z)-6-[(2-hydroxyethylamino)methylidene]-2,5-dioxo-7,8-dihydro-1H-quinoline-3-carbonitrile |
| MolecularFormula | C13H13N3O3 |
| Smiles | N#CC1=CC(C(/C(/CC2)=C\NCCO)=O)=C2NC1=O |
| InChI | InChI=1S/C13H13N3O3/c14-6-9-5-10-11(16-13(9)19)2-1-8(12(10)18)7-15-3-4-17/h5,7,15,17H,1-4H2,(H,16,19) |
| InChIK | BRXFLYPYSSPYRT-UHFFFAOYSA-N |
| TotalMolweight | 259.264 |
| Molweight | 259.264 |
| MonoisotopicMass | 259.095692 |
| CLogP | -1.1983 |
| CLogS | -1.659 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 200.36 |
| Relative PSA | 0.37762 |
| PolarSurfaceArea | 102.22 |
| Druglikeness | -0.71836 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 5 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[(2-hydroxyethylamino)methylidene]-2,5-dioxo-7,8-dihydro-1H-quinoline-3-carbonitrile | 2 - (6Z)-6-[(2-hydroxyethylamino)methylidene]-2,5-dioxo-7,8-dihydro-1H-quinoline-3-carbonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off