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


ALFAAESAR-ZINC04255973

 MMsINC code: MMs00024628
Type: Neutral
Formula: C6H6FN
SMILES:   Fc1ncc(cc1)C
InChI:   InChI=1/C6H6FN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3

Download   format file 
Drug Similarity  |  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)=18.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.119 g/mol  logS: -0.89345  SlogP: 1.52912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323564  Sterimol/B1: 2.10152  Sterimol/B2: 2.51205  Sterimol/B3: 3.39553
  Sterimol/B4: 3.80621  Sterimol/L: 8.97798 
 
 Surface and Volume Properties
  Accessible surface: 273.046  Positive charged surface: 154.76  Negative charged surface: 118.286  Volume: 108.375
  Hydrophobic surface: 240.304  Hydrophilic surface: 32.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.