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PUBCHEM-ZINC05287415

 MMsINC code: MMs03233756
Type: Neutral
Formula: C13H9F2NO
SMILES:   Fc1cc(F)ccc1\N=C\c1ccccc1O
InChI:   InChI=1/C13H9F2NO/c14-10-5-6-12(11(15)7-10)16-8-9-3-1-2-4-13(9)17/h1-8,17H/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.217 g/mol  logS: -3.53763  SlogP: 3.421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211164  Sterimol/B1: 2.16625  Sterimol/B2: 2.65632  Sterimol/B3: 2.97892
  Sterimol/B4: 5.03313  Sterimol/L: 14.4837 
 
 Surface and Volume Properties
  Accessible surface: 432.736  Positive charged surface: 223.846  Negative charged surface: 208.89  Volume: 208.875
  Hydrophobic surface: 383.185  Hydrophilic surface: 49.551
 
 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.