5-nitro-4-N-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]pyrimidine-4,6-diamine
Formula:C19H15N9O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-4-N-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]pyrimidine-4,6-diamine is not a drug-like molecule.
| MolName | 5-nitro-4-N-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]pyrimidine-4,6-diamine |
| MolecularFormula | C19H15N9O2 |
| Smiles | Nc1ncnc(N/N=C\c2cn(-c3ccccc3)nc2-c2cnccc2)c1[N+]([O-])=O |
| InChI | InChI=1S/C19H15N9O2/c20-18-17(28(29)30)19(23-12-22-18)25-24-10-14-11-27(15-6-2-1-3-7-15)26-16(14)13-5-4-8-21-9-13/h1-12H,(H3,20,22,23,25) |
| InChIK | JAYBJAOGHRQKNU-UHFFFAOYSA-N |
| TotalMolweight | 401.389 |
| Molweight | 401.389 |
| MonoisotopicMass | 401.134871 |
| CLogP | 2.2997 |
| CLogS | -4.449 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 305.19 |
| Relative PSA | 0.39126 |
| PolarSurfaceArea | 152.72 |
| Druglikeness | -1.31 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-nitro-4-N-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]pyrimidine-4,6-diamine | 2 - 5-nitro-4-N-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]pyrimidine-4,6-diamine
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