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APOLLO-ZINC02243191

MMsINC code: MMs00051147

Type: Neutral
Formula: C7H7F3N2O
SMILES:   FC(F)(F)Oc1cc(N)c(N)cc1
InChI:   InChI=1/C7H7F3N2O/c8-7(9,10)13-4-1-2-5(11)6(12)3-4/h1-3H,11-12H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.14 g/mol  logS: -2.01597  SlogP: 2.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215267  Sterimol/B1: 2.63773  Sterimol/B2: 2.63841  Sterimol/B3: 3.13786
  Sterimol/B4: 4.7468  Sterimol/L: 10.9307 
 
 Surface and Volume Properties
  Accessible surface: 338.691  Positive charged surface: 161.163  Negative charged surface: 177.527  Volume: 146.625
  Hydrophobic surface: 113.524  Hydrophilic surface: 225.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.