10-[(E)-2-(4-iodoanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile
Formula:C18H11N6I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
10-[(E)-2-(4-iodoanilino)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-(4-iodoanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile |
| MolecularFormula | C18H11N6I |
| Smiles | N#Cc1c2ncc(c(/C=C/Nc(cc3)ccc3I)ncc3)c3n2nc1 |
| InChI | InChI=1S/C18H11IN6/c19-13-1-3-14(4-2-13)21-7-5-16-15-11-23-18-12(9-20)10-24-25(18)17(15)6-8-22-16/h1-8,10-11,21H |
| InChIK | DNNHQNHVMGNVSF-UHFFFAOYSA-N |
| TotalMolweight | 438.227 |
| Molweight | 438.227 |
| MonoisotopicMass | 438.008992 |
| CLogP | 1.5827 |
| CLogS | -6.039 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 275.1 |
| Relative PSA | 0.23948 |
| PolarSurfaceArea | 78.9 |
| Druglikeness | -0.18802 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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-[(E)-2-(4-iodoanilino)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-(4-iodoanilino)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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