6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinazolin-2-amine
Formula:C23H16N5O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinazolin-2-amine is not a drug-like molecule.
| MolName | 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinazolin-2-amine |
| MolecularFormula | C23H16N5O4Br |
| Smiles | [O-][N+](c1c(/C=N\Nc2nc(-c3ccccc3)c(cc(cc3)Br)c3n2)cc2OCCOc2c1)=O |
| InChI | InChI=1S/C23H16BrN5O4/c24-16-6-7-18-17(11-16)22(14-4-2-1-3-5-14)27-23(26-18)28-25-13-15-10-20-21(33-9-8-32-20)12-19(15)29(30)31/h1-7,10-13H,8-9H2,(H,26,27,28) |
| InChIK | TZJYEURSABFGRE-UHFFFAOYSA-N |
| TotalMolweight | 506.315 |
| Molweight | 506.315 |
| MonoisotopicMass | 505.038566 |
| CLogP | 6.4967 |
| CLogS | -7.171 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 337.44 |
| Relative PSA | 0.28251 |
| PolarSurfaceArea | 114.45 |
| Druglikeness | -12.25 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinazolin-2-amine | 2 - 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinazolin-2-amine
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