[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]urea
Formula:C12H9N4O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]urea is a drug-like molecule.
| MolName | [(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]urea |
| MolecularFormula | C12H9N4O4Br |
| Smiles | NC(N/N=C\c1ccc(-c(ccc(Br)c2)c2[N+]([O-])=O)o1)=O |
| InChI | InChI=1S/C12H9BrN4O4/c13-7-1-3-9(10(5-7)17(19)20)11-4-2-8(21-11)6-15-16-12(14)18/h1-6H,(H3,14,16,18) |
| InChIK | WNAVPPRQYVWBSZ-UHFFFAOYSA-N |
| TotalMolweight | 353.131 |
| Molweight | 353.131 |
| MonoisotopicMass | 351.980717 |
| CLogP | 1.8778 |
| CLogS | -5.568 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 227.5 |
| Relative PSA | 0.42114 |
| PolarSurfaceArea | 126.44 |
| Druglikeness | -0.50757 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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