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


PUBCHEM-ZINC06473493

 MMsINC code: MMs03753616
Type: Neutral
Formula: C15H8ClFN2O2
SMILES:   Clc1ccc(cc1[N+](=O)[O-])\C=C(\C#N)/c1ccccc1F
InChI:   InChI=1/C15H8ClFN2O2/c16-13-6-5-10(8-15(13)19(20)21)7-11(9-18)12-3-1-2-4-14(12)17/h1-8H/b11-7+

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)=95.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.692 g/mol  logS: -5.83862  SlogP: 4.45148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440462  Sterimol/B1: 3.28591  Sterimol/B2: 3.41803  Sterimol/B3: 3.46141
  Sterimol/B4: 5.64539  Sterimol/L: 15.5473 
 
 Surface and Volume Properties
  Accessible surface: 489.336  Positive charged surface: 186.197  Negative charged surface: 303.139  Volume: 255.125
  Hydrophobic surface: 371.327  Hydrophilic surface: 118.009
 
 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.