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ALFAAESAR-ZINC00388693

 MMsINC code: MMs00020844
Type: Neutral
Formula: C8H3FN2
SMILES:   Fc1cc(C#N)c(cc1)C#N
InChI:   InChI=1/C8H3FN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.124 g/mol  logS: -2.38172  SlogP: 1.56907  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.06774e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 3.2063
  Sterimol/B4: 4.84617  Sterimol/L: 9.3857 
 
 Surface and Volume Properties
  Accessible surface: 311.85  Positive charged surface: 128.617  Negative charged surface: 183.233  Volume: 133.125
  Hydrophobic surface: 169.056  Hydrophilic surface: 142.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.