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


OAKWOOD-ZINC02549570

 MMsINC code: MMs02545864
Type: Neutral
Formula: C13H10F4N2O2
SMILES:   FC(F)c1n(nc(c1)C(F)F)Cc1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H10F4N2O2/c14-11(15)9-5-10(12(16)17)19(18-9)6-7-1-3-8(4-2-7)13(20)21/h1-5,11-12H,6H2,(H,20,21)

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)=64.7872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.227 g/mol  logS: -2.76141  SlogP: 3.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122419  Sterimol/B1: 3.23223  Sterimol/B2: 3.49889  Sterimol/B3: 3.85772
  Sterimol/B4: 5.96133  Sterimol/L: 14.0126 
 
 Surface and Volume Properties
  Accessible surface: 482.207  Positive charged surface: 220.385  Negative charged surface: 261.823  Volume: 238.5
  Hydrophobic surface: 213.344  Hydrophilic surface: 268.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02545865
OAKWOOD-ZINC02549570