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APOLLO-ZINC01081190

 MMsINC code: MMs00049046
Type: Neutral
Formula: C5H3F3N2O
SMILES:   FC(F)(F)C=1NC(=O)N=CC=1
InChI:   InChI=1/C5H3F3N2O/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.086 g/mol  logS: -1.74959  SlogP: 1.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623645  Sterimol/B1: 2.43156  Sterimol/B2: 2.63754  Sterimol/B3: 2.6396
  Sterimol/B4: 5.08416  Sterimol/L: 8.1158 
 
 Surface and Volume Properties
  Accessible surface: 282.279  Positive charged surface: 105.435  Negative charged surface: 176.844  Volume: 112.75
  Hydrophobic surface: 57.3854  Hydrophilic surface: 224.8936
 
 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
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Ions/Tautomers related molecules: no related molecules available.