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


ACROSORGANICS-ZINC00152295

 MMsINC code: MMs00004581
Type: Neutral
Formula: C7H3F2NO
SMILES:   Fc1ccc(F)cc1N=C=O
InChI:   InChI=1/C7H3F2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H

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)=32.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.103 g/mol  logS: -1.90515  SlogP: 1.9321  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.76463e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09842  Sterimol/B3: 3.65407
  Sterimol/B4: 4.81797  Sterimol/L: 9.95671 
 
 Surface and Volume Properties
  Accessible surface: 297.867  Positive charged surface: 128.182  Negative charged surface: 169.686  Volume: 124.5
  Hydrophobic surface: 207.445  Hydrophilic surface: 90.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.