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PUBCHEM-ZINC00350897

 MMsINC code: MMs02661153
Type: Neutral
Formula: C14H10F3N3O
SMILES:   FC(F)(F)C=1C=Cc2n(C=1)c(nn2)-c1ccc(OC)cc1
InChI:   InChI=1/C14H10F3N3O/c1-21-11-5-2-9(3-6-11)13-19-18-12-7-4-10(8-20(12)13)14(15,16)17/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.248 g/mol  logS: -4.43862  SlogP: 3.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168916  Sterimol/B1: 2.488  Sterimol/B2: 2.75396  Sterimol/B3: 3.88102
  Sterimol/B4: 5.33508  Sterimol/L: 14.9192 
 
 Surface and Volume Properties
  Accessible surface: 478.499  Positive charged surface: 215.468  Negative charged surface: 263.032  Volume: 241
  Hydrophobic surface: 320.338  Hydrophilic surface: 158.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.