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PUBCHEM-ZINC05425336

 MMsINC code: MMs03266471
Type: Neutral
Formula: C8H3ClF4N2
SMILES:   Clc1ccc2[nH]c(nc2c1F)C(F)(F)F
InChI:   InChI=1/C8H3ClF4N2/c9-3-1-2-4-6(5(3)10)15-7(14-4)8(11,12)13/h1-2H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.571 g/mol  logS: -3.72222  SlogP: 3.6857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226874  Sterimol/B1: 2.43045  Sterimol/B2: 2.56397  Sterimol/B3: 2.76784
  Sterimol/B4: 5.62843  Sterimol/L: 11.6232 
 
 Surface and Volume Properties
  Accessible surface: 369.79  Positive charged surface: 106.032  Negative charged surface: 263.759  Volume: 161.875
  Hydrophobic surface: 214.055  Hydrophilic surface: 155.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.