(Z)-1-[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
Formula:C18H18N6O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(Z)-1-[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine |
| MolecularFormula | C18H18N6O3 |
| Smiles | [O-][N+](c(cc(cc1)-c2ccc(/C=N\n3cnnc3)o2)c1N1CCCCC1)=O |
| InChI | InChI=1S/C18H18N6O3/c25-24(26)17-10-14(4-6-16(17)22-8-2-1-3-9-22)18-7-5-15(27-18)11-21-23-12-19-20-13-23/h4-7,10-13H,1-3,8-9H2 |
| InChIK | RBRYZPCRTDMVGN-UHFFFAOYSA-N |
| TotalMolweight | 366.38 |
| Molweight | 366.38 |
| MonoisotopicMass | 366.144039 |
| CLogP | 2.0786 |
| CLogS | -7.222 |
| H Acceptors | 9 |
| TotalSurfaceArea | 283.22 |
| Relative PSA | 0.31212 |
| PolarSurfaceArea | 105.27 |
| Druglikeness | 0.38981 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (Z)-1-[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine | 2 - (Z)-1-[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off