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ACROSORGANICS-ZINC00407069

 MMsINC code: MMs00007888
Type: Neutral
Formula: C7H4FN
SMILES:   Fc1cc(ccc1)C#N
InChI:   InChI=1/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.114 g/mol  logS: -2.03079  SlogP: 1.69738  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.28408e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09898  Sterimol/B3: 2.44148
  Sterimol/B4: 5.03132  Sterimol/L: 9.84277 
 
 Surface and Volume Properties
  Accessible surface: 285.844  Positive charged surface: 126.347  Negative charged surface: 159.497  Volume: 115.5
  Hydrophobic surface: 207.216  Hydrophilic surface: 78.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.