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


OAKWOOD-ZINC04244017

 MMsINC code: MMs02549236
Type: Neutral
Formula: C10H9F3N4
SMILES:   FC(F)(F)c1nc2[nH]nc(N)c2c(c1)C1CC1
InChI:   InChI=1/C10H9F3N4/c11-10(12,13)6-3-5(4-1-2-4)7-8(14)16-17-9(7)15-6/h3-4H,1-2H2,(H3,14,15,16,17)

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)=68.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.204 g/mol  logS: -4.29045  SlogP: 2.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787124  Sterimol/B1: 2.69458  Sterimol/B2: 3.27804  Sterimol/B3: 3.9117
  Sterimol/B4: 6.09954  Sterimol/L: 10.7525 
 
 Surface and Volume Properties
  Accessible surface: 406.383  Positive charged surface: 196.545  Negative charged surface: 203.467  Volume: 192.5
  Hydrophobic surface: 121.678  Hydrophilic surface: 284.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.