4-nitro-N-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
Formula:C21H14N6O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-nitro-N-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide |
| MolecularFormula | C21H14N6O4S |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Sc1ncccc1)=O)=O |
| InChI | InChI=1S/C21H14N6O4S/c28-19(14-7-9-15(10-8-14)27(30)31)25-23-13-16-20(32-18-6-1-3-11-22-18)24-17-5-2-4-12-26(17)21(16)29/h1-13H,(H,25,28) |
| InChIK | CWAHQTNNQDOCRD-UHFFFAOYSA-N |
| TotalMolweight | 446.446 |
| Molweight | 446.446 |
| MonoisotopicMass | 446.079724 |
| CLogP | 0.7805 |
| CLogS | -4.528 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 326.85 |
| Relative PSA | 0.37629 |
| PolarSurfaceArea | 158.14 |
| Druglikeness | 1.6718 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-nitro-N-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide | 2 - 4-nitro-N-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
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