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NCID-ZINC05064254

 MMsINC code: MMs02435661
Type: Neutral
Formula: C8H6N4
SMILES:   n1ncnnc1-c1ccccc1
InChI:   InChI=1/C8H6N4/c1-2-4-7(5-3-1)8-11-9-6-10-12-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.164 g/mol  logS: -2.48794  SlogP: 0.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99252e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09913  Sterimol/B3: 3.62746
  Sterimol/B4: 3.62747  Sterimol/L: 11.9973 
 
 Surface and Volume Properties
  Accessible surface: 331.697  Positive charged surface: 161.434  Negative charged surface: 164.728  Volume: 148.625
  Hydrophobic surface: 213.698  Hydrophilic surface: 117.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.