5-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-imine
Formula:C18H13N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-imine is a drug-like molecule.
| MolName | 5-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-imine |
| MolecularFormula | C18H13N7O2 |
| Smiles | N=C(c(cnn1-c2ccccc2)c1N=C1)N1/N=C\c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C18H13N7O2/c19-17-16-11-22-24(14-4-2-1-3-5-14)18(16)20-12-23(17)21-10-13-6-8-15(9-7-13)25(26)27/h1-12,19H |
| InChIK | ZBYKFSSNPZBHAR-UHFFFAOYSA-N |
| TotalMolweight | 359.348 |
| Molweight | 359.348 |
| MonoisotopicMass | 359.113073 |
| CLogP | 1.254 |
| CLogS | -3.699 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 271.04 |
| Relative PSA | 0.33364 |
| PolarSurfaceArea | 115.45 |
| Druglikeness | -0.64137 |
| 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 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-imine | 2 - 5-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-imine
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