5-amino-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxamide
Formula:C20H14N6O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-amino-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxamide is a drug-like molecule.
| MolName | 5-amino-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxamide |
| MolecularFormula | C20H14N6O4S |
| Smiles | Nc(scc1C(C(N/N=C\c(cc2)ccc2[N+]([O-])=O)=O)=NN2c3ccccc3)c1C2=O |
| InChI | InChI=1S/C20H14N6O4S/c21-18-16-15(11-31-18)17(24-25(20(16)28)13-4-2-1-3-5-13)19(27)23-22-10-12-6-8-14(9-7-12)26(29)30/h1-11H,21H2,(H,23,27) |
| InChIK | NPBAQWCPHFIBEK-UHFFFAOYSA-N |
| TotalMolweight | 434.435 |
| Molweight | 434.435 |
| MonoisotopicMass | 434.079724 |
| CLogP | 2.5894 |
| CLogS | -5.858 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 312.4 |
| Relative PSA | 0.41665 |
| PolarSurfaceArea | 174.21 |
| Druglikeness | 2.2 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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