5-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
Formula:C18H12N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 5-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-one |
| MolecularFormula | C18H12N6O3 |
| Smiles | [O-][N+](c1ccc(/C=N\N(C=Nc2c3cnn2-c2ccccc2)C3=O)cc1)=O |
| InChI | InChI=1S/C18H12N6O3/c25-18-16-11-21-23(14-4-2-1-3-5-14)17(16)19-12-22(18)20-10-13-6-8-15(9-7-13)24(26)27/h1-12H |
| InChIK | PECZNELOJBSODG-UHFFFAOYSA-N |
| TotalMolweight | 360.332 |
| Molweight | 360.332 |
| MonoisotopicMass | 360.097089 |
| CLogP | 1.0706 |
| CLogS | -4.519 |
| H Acceptors | 9 |
| TotalSurfaceArea | 268.48 |
| Relative PSA | 0.32729 |
| PolarSurfaceArea | 108.67 |
| Druglikeness | 0.23123 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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