N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
Formula:C23H23N5OCl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide |
| MolecularFormula | C23H23N5OCl2 |
| Smiles | O=C(c1c(CCc2c-3cccc2)c3n[nH]1)N/N=C\c(cc1)ccc1N(CCCl)CCCl |
| InChI | InChI=1S/C23H23Cl2N5O/c24-11-13-30(14-12-25)18-8-5-16(6-9-18)15-26-29-23(31)22-20-10-7-17-3-1-2-4-19(17)21(20)27-28-22/h1-6,8-9,15H,7,10-14H2,(H,27,28)(H,29,31) |
| InChIK | CQPDLOZFYKIEDD-UHFFFAOYSA-N |
| TotalMolweight | 456.376 |
| Molweight | 456.376 |
| MonoisotopicMass | 455.127964 |
| CLogP | 4.5398 |
| CLogS | -6.086 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 345.28 |
| Relative PSA | 0.18686 |
| PolarSurfaceArea | 73.38 |
| Druglikeness | 7.4271 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide | 2 - N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
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