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TYGER-ZINC02547290

 MMsINC code: MMs03950327
Type: Neutral
Formula: C8H9FN2O
SMILES:   Fc1ccc(cc1/C(=N\O)/N)C
InChI:   InChI=1/C8H9FN2O/c1-5-2-3-7(9)6(4-5)8(10)11-12/h2-4,12H,1H3,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.171 g/mol  logS: -2.22112  SlogP: 1.22862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117819  Sterimol/B1: 2.10487  Sterimol/B2: 2.4754  Sterimol/B3: 2.51234
  Sterimol/B4: 5.7549  Sterimol/L: 11.5644 
 
 Surface and Volume Properties
  Accessible surface: 350.891  Positive charged surface: 205.67  Negative charged surface: 145.221  Volume: 153.625
  Hydrophobic surface: 221.406  Hydrophilic surface: 129.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.