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PUBCHEM-ZINC05932707

 MMsINC code: MMs03450627
Type: Neutral
Formula: C7H6N2+2
SMILES:   [N+](#[C+])c1ccc(N)cc1
InChI:   InChI=1/C7H6N2/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.139 g/mol  logS: -1.45669  SlogP: 1.81959  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.693e-06  Sterimol/B1: 2.253  Sterimol/B2: 2.253  Sterimol/B3: 3.62861
  Sterimol/B4: 3.6289  Sterimol/L: 10.8137 
 
 Surface and Volume Properties
  Accessible surface: 306.844  Positive charged surface: 141.086  Negative charged surface: 165.758  Volume: 128.125
  Hydrophobic surface: 160.861  Hydrophilic surface: 145.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.