(Z)-1-[5-(4-nitrophenyl)furan-2-yl]-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine
Formula:C20H20N5O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(Z)-1-[5-(4-nitrophenyl)furan-2-yl]-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-[5-(4-nitrophenyl)furan-2-yl]-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine |
| MolecularFormula | C20H20N5O3 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\N(CC2)CCN2c2[nH+]cccc2)o1)=O |
| InChI | InChI=1S/C20H19N5O3/c26-25(27)17-6-4-16(5-7-17)19-9-8-18(28-19)15-22-24-13-11-23(12-14-24)20-3-1-2-10-21-20/h1-10,15H,11-14H2/p+1 |
| InChIK | ABAXXCFHWPOILL-UHFFFAOYSA-O |
| TotalMolweight | 378.411 |
| Molweight | 378.411 |
| MonoisotopicMass | 378.156615 |
| CLogP | 2.1046 |
| CLogS | -4.828 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 280.83 |
| Relative PSA | 0.22483 |
| PolarSurfaceArea | 91.94 |
| Druglikeness | 3.2683 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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