10-[(E)-2-(2,4-difluoroanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile
Formula:C18H10N6F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
10-[(E)-2-(2,4-difluoroanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile is a drug-like molecule.
| MolName | 10-[(E)-2-(2,4-difluoroanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile |
| MolecularFormula | C18H10N6F2 |
| Smiles | N#Cc1c2ncc(c(/C=C/Nc(ccc(F)c3)c3F)ncc3)c3n2nc1 |
| InChI | InChI=1S/C18H10F2N6/c19-12-1-2-16(14(20)7-12)23-5-3-15-13-10-24-18-11(8-21)9-25-26(18)17(13)4-6-22-15/h1-7,9-10,23H |
| InChIK | AKSCFNSLRRAWJX-UHFFFAOYSA-N |
| TotalMolweight | 348.315 |
| Molweight | 348.315 |
| MonoisotopicMass | 348.0935 |
| CLogP | 1.3472 |
| CLogS | -5.651 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 261.52 |
| Relative PSA | 0.25191 |
| PolarSurfaceArea | 78.9 |
| Druglikeness | -2.0002 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 10-[(E)-2-(2,4-difluoroanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile | 2 - 10-[(E)-2-(2,4-difluoroanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile
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