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CHEMBLOCK-ZINC00061020

 MMsINC code: MMs00492162
Type: Neutral
Formula: C11H9F3N2O
SMILES:   FC(F)(F)c1n[nH]c(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C11H9F3N2O/c1-6-2-3-9(17)7(4-6)8-5-10(16-15-8)11(12,13)14/h2-5,17H,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.2 g/mol  logS: -3.53754  SlogP: 3.42102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484724  Sterimol/B1: 2.41662  Sterimol/B2: 2.85384  Sterimol/B3: 3.2237
  Sterimol/B4: 5.81646  Sterimol/L: 13.0952 
 
 Surface and Volume Properties
  Accessible surface: 426.218  Positive charged surface: 195.21  Negative charged surface: 231.007  Volume: 198.625
  Hydrophobic surface: 219.202  Hydrophilic surface: 207.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.