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


NCID-ZINC01597786

 MMsINC code: MMs02251585
Type: Neutral
Formula: C15H10FN
SMILES:   Fc1cc(ccc1)/C(=C\c1ccccc1)/C#N
InChI:   InChI=1/C15H10FN/c16-15-8-4-7-13(10-15)14(11-17)9-12-5-2-1-3-6-12/h1-10H/b14-9-

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)=66.8323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.25 g/mol  logS: -4.3141  SlogP: 3.88988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223672  Sterimol/B1: 2.78095  Sterimol/B2: 2.83607  Sterimol/B3: 4.55907
  Sterimol/B4: 7.53036  Sterimol/L: 10.762 
 
 Surface and Volume Properties
  Accessible surface: 428.624  Positive charged surface: 213.374  Negative charged surface: 215.25  Volume: 221.125
  Hydrophobic surface: 354.385  Hydrophilic surface: 74.239
 
 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.