[3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C28H26N8O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is not a drug-like molecule.
| MolName | [3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C28H26N8O4 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1cc(/C=N\Nc2nc(N3CCCCC3)nc(Nc3ccccc3)n2)ccc1)=O)=O |
| InChI | InChI=1S/C28H26N8O4/c37-25(21-12-14-23(15-13-21)36(38)39)40-24-11-7-8-20(18-24)19-29-34-27-31-26(30-22-9-3-1-4-10-22)32-28(33-27)35-16-5-2-6-17-35/h1,3-4,7-15,18-19H,2,5-6,16-17H2,(H2,30,31,32,33,34) |
| InChIK | KIQPQHVXNATULY-UHFFFAOYSA-N |
| TotalMolweight | 538.566 |
| Molweight | 538.566 |
| MonoisotopicMass | 538.207702 |
| CLogP | 6.6236 |
| CLogS | -7.835 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 413.52 |
| Relative PSA | 0.30071 |
| PolarSurfaceArea | 150.45 |
| Druglikeness | -2.7617 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [3-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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