7-ethyl-8-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
Formula:C16H18N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
7-ethyl-8-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is a drug-like molecule.
| MolName | 7-ethyl-8-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione |
| MolecularFormula | C16H18N6O3 |
| Smiles | CCn1c(N/N=C\c2cc(O)ccc2)nc(N(C)C(N2C)=O)c1C2=O |
| InChI | InChI=1S/C16H18N6O3/c1-4-22-12-13(20(2)16(25)21(3)14(12)24)18-15(22)19-17-9-10-6-5-7-11(23)8-10/h5-9,23H,4H2,1-3H3,(H,18,19) |
| InChIK | IIRMNOUMLYJUTH-UHFFFAOYSA-N |
| TotalMolweight | 342.358 |
| Molweight | 342.358 |
| MonoisotopicMass | 342.144039 |
| CLogP | 3.2827 |
| CLogS | -2.657 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 256.69 |
| Relative PSA | 0.33928 |
| PolarSurfaceArea | 103.06 |
| Druglikeness | 5.1864 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Amides | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 7-ethyl-8-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione | 2 - 7-ethyl-8-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off