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PUBCHEM-ZINC02506783

 MMsINC code: MMs02890551
Type: Neutral
Formula: C7H5N
SMILES:   n1ccc(cc1)C#C
InChI:   InChI=1/C7H5N/c1-2-7-3-5-8-6-4-7/h1,3-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.124 g/mol  logS: -1.01895  SlogP: 1.06291  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.133e-06  Sterimol/B1: 2.09768  Sterimol/B2: 2.10211  Sterimol/B3: 3.63396
  Sterimol/B4: 3.63454  Sterimol/L: 9.74567 
 
 Surface and Volume Properties
  Accessible surface: 288.332  Positive charged surface: 161.162  Negative charged surface: 127.17  Volume: 115.5
  Hydrophobic surface: 272.554  Hydrophilic surface: 15.778
 
 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.