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PUBCHEM-ZINC06096804

 MMsINC code: MMs03542881
Type: Neutral
Formula: C6H5N2-
SMILES:   N(=[N-])c1ccccc1
InChI:   InChI=1/C6H5N2/c7-8-6-4-2-1-3-5-6/h1-5H/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.12 g/mol  logS: -1.5842  SlogP: 2.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.87894e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09885  Sterimol/B3: 3.49615
  Sterimol/B4: 4.2636  Sterimol/L: 8.93507 
 
 Surface and Volume Properties
  Accessible surface: 272.52  Positive charged surface: 107.955  Negative charged surface: 164.564  Volume: 105
  Hydrophobic surface: 202.975  Hydrophilic surface: 69.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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.