10-[(Z)-2-anilinoethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile
Formula:C18H12N6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
10-[(Z)-2-anilinoethenyl]-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-[(Z)-2-anilinoethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile |
| MolecularFormula | C18H12N6 |
| Smiles | N#Cc1c2ncc(c(/C=C\Nc3ccccc3)ncc3)c3n2nc1 |
| InChI | InChI=1S/C18H12N6/c19-10-13-11-23-24-17-7-9-21-16(15(17)12-22-18(13)24)6-8-20-14-4-2-1-3-5-14/h1-9,11-12,20H |
| InChIK | YDNPEVOSAXJVSE-UHFFFAOYSA-N |
| TotalMolweight | 312.335 |
| Molweight | 312.335 |
| MonoisotopicMass | 312.112344 |
| CLogP | 1.1456 |
| CLogS | -5.023 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 248.82 |
| Relative PSA | 0.26477 |
| PolarSurfaceArea | 78.9 |
| Druglikeness | -0.66016 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 10-[(Z)-2-anilinoethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile | 2 - 10-[(Z)-2-anilinoethenyl]-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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