LigandBoxID:D04112

NAME:Etravirine;Intelence
SMILES: N#Cc1ccc(Nc2nc(c(c(Oc3c(cc(cc3C)C#N)C)n2)[Br])N)cc1

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D04112

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H15N6OBr 435.285 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 -0.6787 -9.3075
LOGS LOGP    
-7.4864 3.6765    

Links to the same SMILES compounds

LIGANDBOX PDB_65B
CHEMBL CHEMBL308954
ZINC ZINC00602632
PUBCHEM 16081027 193962 24812762 25229674 25263983
25263984 25263985 25263986 25264112 25264113 25264114
25264115 25264116 25264254 25264255 25264256 25264257
46913727 49849441 57661768


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