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PUBCHEM-ZINC06584668

 MMsINC code: MMs03809449
Type: Neutral
Formula: C6H6N2
SMILES:   n1ccccc1C=N
InChI:   InChI=1/C6H6N2/c7-5-6-3-1-2-4-8-6/h1-5,7H/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.128 g/mol  logS: -0.48653  SlogP: 1.07927  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.08669e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 2.63397
  Sterimol/B4: 4.85591  Sterimol/L: 9.76002 
 
 Surface and Volume Properties
  Accessible surface: 280.034  Positive charged surface: 189.585  Negative charged surface: 90.449  Volume: 111.5
  Hydrophobic surface: 185.322  Hydrophilic surface: 94.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.