3-nitro-N-[(Z)-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
Formula:C21H20N6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-N-[(Z)-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 3-nitro-N-[(Z)-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide |
| MolecularFormula | C21H20N6O4 |
| Smiles | [O-][N+](c1cc(C(N/N=C\C2=C(N3CCCCC3)N=C(C=CC=C3)N3C2=O)=O)ccc1)=O |
| InChI | InChI=1S/C21H20N6O4/c28-20(15-7-6-8-16(13-15)27(30)31)24-22-14-17-19(25-10-3-1-4-11-25)23-18-9-2-5-12-26(18)21(17)29/h2,5-9,12-14H,1,3-4,10-11H2,(H,24,28) |
| InChIK | VRQKBZYFCCIXLO-UHFFFAOYSA-N |
| TotalMolweight | 420.428 |
| Molweight | 420.428 |
| MonoisotopicMass | 420.154604 |
| CLogP | 0.8499 |
| CLogS | -5.069 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 316.44 |
| Relative PSA | 0.30995 |
| PolarSurfaceArea | 123.19 |
| Druglikeness | 0.65176 |
| 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 | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-nitro-N-[(Z)-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide | 2 - 3-nitro-N-[(Z)-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
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