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ALFAAESAR-ZINC00085626

 MMsINC code: MMs00019526
Type: Neutral
Formula: C8H6N4
SMILES:   n1cccnc1-c1ncccn1
InChI:   InChI=1/C8H6N4/c1-3-9-7(10-4-1)8-11-5-2-6-12-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.164 g/mol  logS: -2.13554  SlogP: 0.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.75521e-07  Sterimol/B1: 2.09711  Sterimol/B2: 2.09841  Sterimol/B3: 3.62309
  Sterimol/B4: 3.62368  Sterimol/L: 11.968 
 
 Surface and Volume Properties
  Accessible surface: 338.578  Positive charged surface: 260.919  Negative charged surface: 77.6584  Volume: 149.5
  Hydrophobic surface: 279.016  Hydrophilic surface: 59.562
 
 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.