1-[(E)-[amino-[5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]-3-[3-(trifluoromethyl)phenyl]urea
Formula:C15H11N5OF6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-[amino-[5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]-3-[3-(trifluoromethyl)phenyl]urea is a drug-like molecule.
| MolName | 1-[(E)-[amino-[5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]-3-[3-(trifluoromethyl)phenyl]urea |
| MolecularFormula | C15H11N5OF6 |
| Smiles | N/C(/c1ncc(C(F)(F)F)cc1)=N/NC(Nc1cc(C(F)(F)F)ccc1)=O |
| InChI | InChI=1S/C15H11F6N5O/c16-14(17,18)8-2-1-3-10(6-8)24-13(27)26-25-12(22)11-5-4-9(7-23-11)15(19,20)21/h1-7H,(H2,22,25)(H2,24,26,27) |
| InChIK | RWHVSHNDCPDJSC-UHFFFAOYSA-N |
| TotalMolweight | 391.274 |
| Molweight | 391.274 |
| MonoisotopicMass | 391.086778 |
| CLogP | 3.0992 |
| CLogS | -4.787 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 262.86 |
| Relative PSA | 0.28042 |
| PolarSurfaceArea | 92.4 |
| Druglikeness | -4.7929 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-[(E)-[amino-[5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]-3-[3-(trifluoromethyl)phenyl]urea | 2 - 1-[(E)-[amino-[5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]-3-[3-(trifluoromethyl)phenyl]urea
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