2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine
Formula:C19H12N7O3BrF6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C19H12N7O3BrF6 |
| Smiles | [O-][N+](c(cccc1)c1Nc1nc(N/N=C\c(cc2)ccc2Br)nc(OC(C(F)(F)F)C(F)(F)F)n1)=O |
| InChI | InChI=1S/C19H12BrF6N7O3/c20-11-7-5-10(6-8-11)9-27-32-16-29-15(28-12-3-1-2-4-13(12)33(34)35)30-17(31-16)36-14(18(21,22)23)19(24,25)26/h1-9,14H,(H2,28,29,30,31,32) |
| InChIK | WTVARYFIZVWPPY-UHFFFAOYSA-N |
| TotalMolweight | 580.242 |
| Molweight | 580.242 |
| MonoisotopicMass | 579.008917 |
| CLogP | 7.2607 |
| CLogS | -8.383 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 360.46 |
| Relative PSA | 0.29895 |
| PolarSurfaceArea | 130.14 |
| Druglikeness | -16.649 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 17 |
| Electronegative Atoms | 17 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-(4-bromophenyl)methylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine
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