4-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzonitrile
Formula:C16H16N4O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzonitrile |
| MolecularFormula | C16H16N4O2 |
| Smiles | N#Cc1ccc(/C=N\N(C(C2(CCCCC2)N2)=O)C2=O)cc1 |
| InChI | InChI=1S/C16H16N4O2/c17-10-12-4-6-13(7-5-12)11-18-20-14(21)16(19-15(20)22)8-2-1-3-9-16/h4-7,11H,1-3,8-9H2,(H,19,22) |
| InChIK | OXYIQKZXIAUMAR-UHFFFAOYSA-N |
| TotalMolweight | 296.329 |
| Molweight | 296.329 |
| MonoisotopicMass | 296.127326 |
| CLogP | 1.9864 |
| CLogS | -4.509 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 229.2 |
| Relative PSA | 0.28866 |
| PolarSurfaceArea | 85.56 |
| Druglikeness | -2.7277 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzonitrile | 2 - 4-[(Z)-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off