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MAYBRIDGE-ZINC00139806

 MMsINC code: MMs02139193
Type: Neutral
Formula: C8H7FN2
SMILES:   Fc1c2c([nH]nc2C)ccc1
InChI:   InChI=1/C8H7FN2/c1-5-8-6(9)3-2-4-7(8)11-10-5/h2-4H,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.156 g/mol  logS: -2.27597  SlogP: 2.01042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196791  Sterimol/B1: 2.09851  Sterimol/B2: 2.51199  Sterimol/B3: 3.5485
  Sterimol/B4: 4.82154  Sterimol/L: 10.1707 
 
 Surface and Volume Properties
  Accessible surface: 317.561  Positive charged surface: 174.693  Negative charged surface: 137.468  Volume: 136.625
  Hydrophobic surface: 258.437  Hydrophilic surface: 59.124
 
 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.