1-[(Z)-(4-nitrophenyl)methylideneamino]-3-pyridin-4-ylurea
Formula:C13H11N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-(4-nitrophenyl)methylideneamino]-3-pyridin-4-ylurea is a drug-like molecule.
| MolName | 1-[(Z)-(4-nitrophenyl)methylideneamino]-3-pyridin-4-ylurea |
| MolecularFormula | C13H11N5O3 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(Nc2ccncc2)=O)cc1)=O |
| InChI | InChI=1S/C13H11N5O3/c19-13(16-11-5-7-14-8-6-11)17-15-9-10-1-3-12(4-2-10)18(20)21/h1-9H,(H2,14,16,17,19) |
| InChIK | PTYYAWFFUHMJFE-UHFFFAOYSA-N |
| TotalMolweight | 285.262 |
| Molweight | 285.262 |
| MonoisotopicMass | 285.08619 |
| CLogP | 1.273 |
| CLogS | -3.902 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 220.88 |
| Relative PSA | 0.4023 |
| PolarSurfaceArea | 112.2 |
| Druglikeness | -1.4078 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(Z)-(4-nitrophenyl)methylideneamino]-3-pyridin-4-ylurea | 2 - 1-[(Z)-(4-nitrophenyl)methylideneamino]-3-pyridin-4-ylurea
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