4-N-(4-fluorophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C21H21N8O2F
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-N-(4-fluorophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 4-N-(4-fluorophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C21H21N8O2F |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(Nc(cc3)ccc3F)nc(N3CCCCC3)n2)cc1)=O |
| InChI | InChI=1S/C21H21FN8O2/c22-16-6-8-17(9-7-16)24-19-25-20(27-21(26-19)29-12-2-1-3-13-29)28-23-14-15-4-10-18(11-5-15)30(31)32/h4-11,14H,1-3,12-13H2,(H2,24,25,26,27,28) |
| InChIK | BNEADPVNBHZGJP-UHFFFAOYSA-N |
| TotalMolweight | 436.45 |
| Molweight | 436.45 |
| MonoisotopicMass | 436.17715 |
| CLogP | 5.2939 |
| CLogS | -6.679 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 332.36 |
| Relative PSA | 0.30482 |
| PolarSurfaceArea | 124.15 |
| Druglikeness | -3.7235 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-N-(4-fluorophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 4-N-(4-fluorophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off