3-[(2Z)-2-benzylidenehydrazinyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
Formula:C12H9N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(2Z)-2-benzylidenehydrazinyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione is a drug-like molecule.
| MolName | 3-[(2Z)-2-benzylidenehydrazinyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione |
| MolecularFormula | C12H9N7O2 |
| Smiles | O=C(c1c(N2)nc(N/N=C\c3ccccc3)nn1)NC2=O |
| InChI | InChI=1S/C12H9N7O2/c20-10-8-9(15-12(21)16-10)14-11(19-17-8)18-13-6-7-4-2-1-3-5-7/h1-6H,(H3,14,15,16,18,19,20,21) |
| InChIK | NALSCRSNJFBRLT-UHFFFAOYSA-N |
| TotalMolweight | 283.25 |
| Molweight | 283.25 |
| MonoisotopicMass | 283.081773 |
| CLogP | 2.0761 |
| CLogS | -3.401 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 210.44 |
| Relative PSA | 0.49838 |
| PolarSurfaceArea | 121.26 |
| Druglikeness | 3.7926 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-[(2Z)-2-benzylidenehydrazinyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione | 2 - 3-[(2Z)-2-benzylidenehydrazinyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
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