LigandBoxID:KSH2016-00534309-01

SMILES: [Cl]c1ccc(c4c(nn3c2CC(CC(c2cnc43)=O)C)C)cc1

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Kishida2016
KS122-0581994

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H16N3OCl 325.799 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -1.1137 -8.4448
LOGS LOGP    
-5.4471 4.3915    

Links to the same SMILES compounds

LIGANDBOX HTS1610-01797895 HTS1610-01797896
ZINC ZINC02219581 ZINC02219583
PUBCHEM 1852102 1852104 3160991

Links to the another version LigandBox compounds (same SMILES)

201710 HTS1710-01162443

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