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ACROSORGANICS-ZINC00331637

 MMsINC code: MMs00006690
Type: Neutral
Formula: C6H4N2
SMILES:   n1cc(ccc1)C#N
InChI:   InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.112 g/mol  logS: -0.47767  SlogP: 0.953284  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.91667e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 2.79102
  Sterimol/B4: 4.40953  Sterimol/L: 9.68977 
 
 Surface and Volume Properties
  Accessible surface: 270.949  Positive charged surface: 168.357  Negative charged surface: 102.592  Volume: 107.375
  Hydrophobic surface: 176.231  Hydrophilic surface: 94.718
 
 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.