3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
Formula:C13H12N6O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide is not a drug-like molecule.
| MolName | 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide |
| MolecularFormula | C13H12N6O5 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CCC(C(N2)=O)=NNC2=O)=O)cc1)=O |
| InChI | InChI=1S/C13H12N6O5/c20-11(6-5-10-12(21)15-13(22)18-16-10)17-14-7-8-1-3-9(4-2-8)19(23)24/h1-4,7H,5-6H2,(H,17,20)(H2,15,18,21,22) |
| InChIK | MWAGAVHQKDNNSR-UHFFFAOYSA-N |
| TotalMolweight | 332.275 |
| Molweight | 332.275 |
| MonoisotopicMass | 332.086919 |
| CLogP | 0.0064 |
| CLogS | -4.091 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 246.31 |
| Relative PSA | 0.51537 |
| PolarSurfaceArea | 157.84 |
| Druglikeness | 0.86151 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide | 2 - 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
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