N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
Formula:C20H19N7Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is not a drug-like molecule.
| MolName | N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine |
| MolecularFormula | C20H19N7Cl2 |
| Smiles | ClCCN(CCCl)c1ccc(/C=N\Nc(c2c3cccc2)nn2c3nnc2)cc1 |
| InChI | InChI=1S/C20H19Cl2N7/c21-9-11-28(12-10-22)16-7-5-15(6-8-16)13-23-25-19-17-3-1-2-4-18(17)20-26-24-14-29(20)27-19/h1-8,13-14H,9-12H2,(H,25,27) |
| InChIK | QLPSYUXRJWNUOK-UHFFFAOYSA-N |
| TotalMolweight | 428.326 |
| Molweight | 428.326 |
| MonoisotopicMass | 427.107897 |
| CLogP | 5.0667 |
| CLogS | -6.675 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 321.55 |
| Relative PSA | 0.20955 |
| PolarSurfaceArea | 70.71 |
| Druglikeness | 6.9557 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine | 2 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off