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PUBCHEM-ZINC02017560

 MMsINC code: MMs02853339
Type: Neutral
Formula: C9H3ClF3N3
SMILES:   Clc1cc(c2nc([nH]c2c1)C(F)(F)F)C#N
InChI:   InChI=1/C9H3ClF3N3/c10-5-1-4(3-14)7-6(2-5)15-8(16-7)9(11,12)13/h1-2H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.591 g/mol  logS: -3.77817  SlogP: 3.41828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221748  Sterimol/B1: 2.42778  Sterimol/B2: 2.77156  Sterimol/B3: 4.53093
  Sterimol/B4: 5.31305  Sterimol/L: 11.4247 
 
 Surface and Volume Properties
  Accessible surface: 394.314  Positive charged surface: 117.605  Negative charged surface: 276.709  Volume: 177.625
  Hydrophobic surface: 167.556  Hydrophilic surface: 226.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.