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PUBCHEM-ZINC02040906

 MMsINC code: MMs02862942
Type: Neutral
Formula: C8H6N2
SMILES:   n1c2c(ccc1)ccnc2
InChI:   InChI=1/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.15 g/mol  logS: -0.71528  SlogP: 1.6298  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.09526e-07  Sterimol/B1: 2.09729  Sterimol/B2: 2.09877  Sterimol/B3: 3.25575
  Sterimol/B4: 4.7489  Sterimol/L: 9.63267 
 
 Surface and Volume Properties
  Accessible surface: 297.677  Positive charged surface: 209.392  Negative charged surface: 82.7494  Volume: 129.875
  Hydrophobic surface: 259.859  Hydrophilic surface: 37.818
 
 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.