LigandBoxID:KSH2017-01190345-01

SMILES: N1CCC(Nc4ncccc4NC(c3ncn(c2cccc(c2)[Br])c3)=O)CC1

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2017
KL-001-1468-851

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H22N6OBr 442.341 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 -3.2321 -11.5835
LOGS LOGP    
-6.150 4.232    
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