N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
Formula:C17H12N7O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is a drug-like molecule.
| MolName | N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide |
| MolecularFormula | C17H12N7O3F3S |
| Smiles | [O-][N+](c(cc(/C=N\NC(Cn1nc(C(F)(F)F)cc1)=O)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C17H12F3N7O3S/c18-17(19,20)14-4-7-26(25-14)10-15(28)24-23-9-11-2-3-13(12(8-11)27(29)30)31-16-21-5-1-6-22-16/h1-9H,10H2,(H,24,28) |
| InChIK | YUVGKTSUMTWOEL-UHFFFAOYSA-N |
| TotalMolweight | 451.388 |
| Molweight | 451.388 |
| MonoisotopicMass | 451.067442 |
| CLogP | 1.2392 |
| CLogS | -3.768 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 316.61 |
| Relative PSA | 0.3907 |
| PolarSurfaceArea | 156.18 |
| Druglikeness | -10.307 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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