LigandBoxID:D08220

SMILES: COc1ccc(c(C(CNC(CN)=O)O)c1)OC

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D08220

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C12H19N2O4 255.294 1 5
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 -4.2645 -11.2848
LOGS LOGP    
-1.4518 0.3066    

Links to the same SMILES compounds

LIGANDBOX C07890 D01307 HTS1306-00119322
CHEMBL CHEMBL1200461 CHEMBL1201212 CHEMBL255026 CHEMBL255027
ZINC ZINC00000507 ZINC00403079
PUBCHEM 11426313 13589226 18340 23238195 25137866
25271698 41097904 4195 45114129 45359028 45359029
6604312


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