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AURORAFEINCHEMIE-ZINC00066378

 MMsINC code: MMs00445696
Type: Tautomer
Formula: C8H7N4+
SMILES:   [nH+]1c(C)c(cc(C#N)c1N)C#N
InChI:   InChI=1/C8H6N4/c1-5-6(3-9)2-7(4-10)8(11)12-5/h2H,1H3,(H2,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.172 g/mol  logS: -1.14974  SlogP: 0.134688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173837  Sterimol/B1: 2.37767  Sterimol/B2: 2.37824  Sterimol/B3: 2.71299
  Sterimol/B4: 5.5717  Sterimol/L: 10.7671 
 
 Surface and Volume Properties
  Accessible surface: 349.201  Positive charged surface: 204.103  Negative charged surface: 145.098  Volume: 156.75
  Hydrophobic surface: 116.986  Hydrophilic surface: 232.215
 
 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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Parent related molecule:


MMs00445695
AURORAFEINCHEMIE-ZINC00066378