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


CHEMDIV-ZINC06996775

 MMsINC code: MMs01068481
Type: Neutral
Formula: C12H7FN2O
SMILES:   Fc1cc2c(Nc3ncccc3C2=O)cc1
InChI:   InChI=1/C12H7FN2O/c13-7-3-4-10-9(6-7)11(16)8-2-1-5-14-12(8)15-10/h1-6H,(H,14,15,16)

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)=44.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.199 g/mol  logS: -2.78061  SlogP: 2.5087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00586874  Sterimol/B1: 2.097  Sterimol/B2: 2.41481  Sterimol/B3: 3.95847
  Sterimol/B4: 4.35395  Sterimol/L: 12.3804 
 
 Surface and Volume Properties
  Accessible surface: 380.272  Positive charged surface: 213.697  Negative charged surface: 166.575  Volume: 187.125
  Hydrophobic surface: 296.086  Hydrophilic surface: 84.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.