LigandBoxID:KSH2017-02454458-01

SMILES: O=C(c3nnc2ccc(cn32)[Cl])NCC(c1nccnc1)(C)C

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2017
KL-001-2224-854

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C15H15N6OCl 330.779 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 -0.9320 -9.2452
LOGS LOGP    
-2.955 1.738    
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