N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
Formula:C17H11N6O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is a drug-like molecule.
| MolName | N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine |
| MolecularFormula | C17H11N6O2F3S |
| Smiles | [O-][N+](c(cc(/C=N\Nc1ncc(C(F)(F)F)cc1)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C17H11F3N6O2S/c18-17(19,20)12-3-5-15(23-10-12)25-24-9-11-2-4-14(13(8-11)26(27)28)29-16-21-6-1-7-22-16/h1-10H,(H,23,25) |
| InChIK | YIGWCGWXSMLKRU-UHFFFAOYSA-N |
| TotalMolweight | 420.374 |
| Molweight | 420.374 |
| MonoisotopicMass | 420.061628 |
| CLogP | 4.4477 |
| CLogS | -4.668 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 295.9 |
| Relative PSA | 0.35076 |
| PolarSurfaceArea | 134.18 |
| Druglikeness | -10.01 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine | 2 - N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off