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ACROSORGANICS-ZINC00404339

 MMsINC code: MMs00007702
Type: Neutral
Formula: C6H4N2
SMILES:   n1ccccc1C#N
InChI:   InChI=1/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.112 g/mol  logS: -0.63059  SlogP: 0.953284  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.18303e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 2.45548
  Sterimol/B4: 4.77898  Sterimol/L: 9.78005 
 
 Surface and Volume Properties
  Accessible surface: 271.68  Positive charged surface: 152.733  Negative charged surface: 118.947  Volume: 107.625
  Hydrophobic surface: 168.111  Hydrophilic surface: 103.569
 
 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.