N-[(E)-[2-(4-nitro-8-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl)-1-phenylethylidene]amino]aniline
Formula:C26H20N6O2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(E)-[2-(4-nitro-8-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl)-1-phenylethylidene]amino]aniline is not a drug-like molecule.
| MolName | N-[(E)-[2-(4-nitro-8-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl)-1-phenylethylidene]amino]aniline |
| MolecularFormula | C26H20N6O2 |
| Smiles | [O-][N+](c1c(C/C(/c2ccccc2)=N\Nc2ccccc2)cc2N3N(c4ccccc4)N3c2c1)=O |
| InChI | InChI=1S/C26H20N6O2/c33-32(34)24-18-26-25(30-29(31(26)30)22-14-8-3-9-15-22)17-20(24)16-23(19-10-4-1-5-11-19)28-27-21-12-6-2-7-13-21/h1-15,17-18,27H,16H2 |
| InChIK | KTTBWFUEGNXKQG-UHFFFAOYSA-N |
| TotalMolweight | 448.485 |
| Molweight | 448.485 |
| MonoisotopicMass | 448.164774 |
| CLogP | 6.2339 |
| CLogS | -8.194 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 322.3 |
| Relative PSA | 0.18008 |
| PolarSurfaceArea | 79.24 |
| Druglikeness | -3.455 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; oxiran/aziridine |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-[2-(4-nitro-8-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl)-1-phenylethylidene]amino]aniline | 2 - N-[(E)-[2-(4-nitro-8-phenyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl)-1-phenylethylidene]amino]aniline
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