N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
Formula:C18H13N6Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine |
| MolecularFormula | C18H13N6Br |
| Smiles | Br/C(/C=N\Nc(c1c2cccc1)nn1c2nnc1)=C\c1ccccc1 |
| InChI | InChI=1S/C18H13BrN6/c19-14(10-13-6-2-1-3-7-13)11-20-22-17-15-8-4-5-9-16(15)18-23-21-12-25(18)24-17/h1-12H,(H,22,24) |
| InChIK | PBRXLTJEULXKOU-UHFFFAOYSA-N |
| TotalMolweight | 393.247 |
| Molweight | 393.247 |
| MonoisotopicMass | 392.038505 |
| CLogP | 4.51 |
| CLogS | -6.362 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 268.71 |
| Relative PSA | 0.23754 |
| PolarSurfaceArea | 67.47 |
| Druglikeness | -0.93184 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| 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 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine | 2 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
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