LigandBoxID:D00499

NAME:Pentobarbital;Nembutal
SMILES: CCCC(C1(C(NC(NC1=O)=O)=O)CC)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00499

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C11H18N2O3 226.276 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -0.3908 -11.2949
LOGS LOGP    
-3.9903 0.7202    

Links to the same SMILES compounds

LIGANDBOX C07422 PDB_RAV
CHEMBL CHEMBL448
ZINC ZINC13545634 ZINC13545636
PUBCHEM 111014 11514319 14075609 154472 16219847
16663021 170192 17854725 21600132 23019725 23692752
23692753 44154830 451211 4737 57417271 88981
88983


[Back to top page]