LigandBoxID:KSH2017-02496844-01

SMILES: CC(n1cncc1CNC(C(c3cnc2cc(ccc32)F)C(F)(F)F)=O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Kishida2017
KL-001-2261-684

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H18N4OF4 382.361 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 1 -0.5414 -8.9974
LOGS LOGP    
-5.404 4.391    
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