4-N-(3-bromophenyl)-6-morpholin-4-yl-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
Formula:C20H19N8O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-N-(3-bromophenyl)-6-morpholin-4-yl-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 4-N-(3-bromophenyl)-6-morpholin-4-yl-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C20H19N8O3Br |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1)=O |
| InChI | InChI=1S/C20H19BrN8O3/c21-15-2-1-3-16(12-15)23-18-24-19(26-20(25-18)28-8-10-32-11-9-28)27-22-13-14-4-6-17(7-5-14)29(30)31/h1-7,12-13H,8-11H2,(H2,23,24,25,26,27) |
| InChIK | OXMDVFVKNUVMQE-UHFFFAOYSA-N |
| TotalMolweight | 499.328 |
| Molweight | 499.328 |
| MonoisotopicMass | 498.076348 |
| CLogP | 4.7543 |
| CLogS | -6.31 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 340.88 |
| Relative PSA | 0.32654 |
| PolarSurfaceArea | 133.38 |
| Druglikeness | -3.5235 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-N-(3-bromophenyl)-6-morpholin-4-yl-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine | 2 - 4-N-(3-bromophenyl)-6-morpholin-4-yl-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
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