(4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
Formula:C19H9N4O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is a drug-like molecule.
| MolName | (4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one |
| MolecularFormula | C19H9N4O4BrS |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=C2\Sc3nc4cc(Br)cnc4n3C2=O)o1)=O |
| InChI | InChI=1S/C19H9BrN4O4S/c20-11-7-14-17(21-9-11)23-18(25)16(29-19(23)22-14)8-13-5-6-15(28-13)10-1-3-12(4-2-10)24(26)27/h1-9H |
| InChIK | BQIDWDKQGGLGKP-UHFFFAOYSA-N |
| TotalMolweight | 469.274 |
| Molweight | 469.274 |
| MonoisotopicMass | 467.952787 |
| CLogP | 3.5307 |
| CLogS | -6.939 |
| H Acceptors | 8 |
| TotalSurfaceArea | 292.54 |
| Relative PSA | 0.35506 |
| PolarSurfaceArea | 132.04 |
| Druglikeness | -2.5461 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one | 2 - (4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
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