N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Formula:C16H17N7Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is a drug-like molecule.
| MolName | N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
| MolecularFormula | C16H17N7Cl2 |
| Smiles | ClCCN(CCCl)c1ccc(/C=N\Nc(cc2)nn3c2nnc3)cc1 |
| InChI | InChI=1S/C16H17Cl2N7/c17-7-9-24(10-8-18)14-3-1-13(2-4-14)11-19-21-15-5-6-16-22-20-12-25(16)23-15/h1-6,11-12H,7-10H2,(H,21,23) |
| InChIK | ACYSHDOTZOVPNX-UHFFFAOYSA-N |
| TotalMolweight | 378.266 |
| Molweight | 378.266 |
| MonoisotopicMass | 377.092247 |
| CLogP | 3.8723 |
| CLogS | -5.069 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 286.95 |
| Relative PSA | 0.23481 |
| PolarSurfaceArea | 70.71 |
| Druglikeness | 6.9122 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | 2 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
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