LigandBoxID:D02017

NAME:Choline theophylline;Oxtriphylline;Choline theophyllinate;Theophyline - choline mixt;Theocolin
SMILES: O=C1N(C2NCNC2C(N1C)=O)C

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D02017

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C7H7N4O2 179.159 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 -6.7888 -11.1419
LOGS LOGP    
2.9187 -4.1837    

Links to the same SMILES compounds

LIGANDBOX C07130 D00227 D00371 D01712 D02884
D05429 D06103 D06104 PDB_TEP


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