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PUBCHEM-ZINC05378563

 MMsINC code: MMs03251407
Type: Neutral
Formula: C6H6N2
SMILES:   [nH]1cc(C#N)c(c1)C
InChI:   InChI=1/C6H6N2/c1-5-3-8-4-6(5)2-7/h3-4,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.128 g/mol  logS: -0.3395  SlogP: 1.1948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407088  Sterimol/B1: 2.10036  Sterimol/B2: 2.51196  Sterimol/B3: 3.49802
  Sterimol/B4: 5.65739  Sterimol/L: 7.95506 
 
 Surface and Volume Properties
  Accessible surface: 284.755  Positive charged surface: 157.485  Negative charged surface: 127.27  Volume: 112
  Hydrophobic surface: 132.247  Hydrophilic surface: 152.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.