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CHEMBLOCK-ZINC01304619

 MMsINC code: MMs00518160
Type: Neutral
Formula: C8H7N4+
SMILES:   [nH+]1c2ncccc2[nH]c1CC#N
InChI:   InChI=1/C8H6N4/c9-4-3-7-11-6-2-1-5-10-8(6)12-7/h1-2,5H,3H2,(H,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.172 g/mol  logS: -2.00333  SlogP: 0.443054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592258  Sterimol/B1: 2.69956  Sterimol/B2: 3.38703  Sterimol/B3: 3.78013
  Sterimol/B4: 3.95247  Sterimol/L: 11.4449 
 
 Surface and Volume Properties
  Accessible surface: 349.338  Positive charged surface: 239.867  Negative charged surface: 109.471  Volume: 151
  Hydrophobic surface: 171.718  Hydrophilic surface: 177.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00518161
CHEMBLOCK-ZINC01304619