logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02786578

 MMsINC code: MMs02926178
Type: Neutral
Formula: C19H12F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)-c1oc(nn1)-c1nc2c(cc(cc2)C)cc1
InChI:   InChI=1/C19H12F3N3O/c1-11-5-7-15-12(9-11)6-8-16(23-15)18-25-24-17(26-18)13-3-2-4-14(10-13)19(20,21)22/h2-10H,1H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=98.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.319 g/mol  logS: -8.12538  SlogP: 5.59052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00431311  Sterimol/B1: 2.63779  Sterimol/B2: 2.6385  Sterimol/B3: 4.03195
  Sterimol/B4: 5.36612  Sterimol/L: 19.2509 
 
 Surface and Volume Properties
  Accessible surface: 591.396  Positive charged surface: 257.413  Negative charged surface: 328.673  Volume: 306.125
  Hydrophobic surface: 393.982  Hydrophilic surface: 197.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.