3-N-[(Z)-anthracen-9-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
Formula:C17H14N6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-N-[(Z)-anthracen-9-ylmethylideneamino]-1,2,4-triazole-3,4-diamine is not a drug-like molecule.
| MolName | 3-N-[(Z)-anthracen-9-ylmethylideneamino]-1,2,4-triazole-3,4-diamine |
| MolecularFormula | C17H14N6 |
| Smiles | Nn1c(N/N=C\c2c(cccc3)c3cc3ccccc23)nnc1 |
| InChI | InChI=1S/C17H14N6/c18-23-11-20-22-17(23)21-19-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)16/h1-11H,18H2,(H,21,22) |
| InChIK | JLILVPDLCUGFQT-UHFFFAOYSA-N |
| TotalMolweight | 302.34 |
| Molweight | 302.34 |
| MonoisotopicMass | 302.127994 |
| CLogP | 5.3916 |
| CLogS | -7.966 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 233.68 |
| Relative PSA | 0.28693 |
| PolarSurfaceArea | 81.12 |
| Druglikeness | 2.2471 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.47826 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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