N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
Formula:C20H25N8O2Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine |
| MolecularFormula | C20H25N8O2Br |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)cc1)c1Br)=O |
| InChI | InChI=1S/C20H25BrN8O2/c21-16-8-7-15(13-17(16)29(30)31)14-22-26-18-23-19(27-9-3-1-4-10-27)25-20(24-18)28-11-5-2-6-12-28/h7-8,13-14H,1-6,9-12H2,(H,23,24,25,26) |
| InChIK | XPXCNXFGUKPWKI-UHFFFAOYSA-N |
| TotalMolweight | 489.376 |
| Molweight | 489.376 |
| MonoisotopicMass | 488.128383 |
| CLogP | 5.2209 |
| CLogS | -6.613 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 339.02 |
| Relative PSA | 0.2755 |
| PolarSurfaceArea | 115.36 |
| Druglikeness | -4.2918 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine | 2 - N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
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