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AURORAFEINCHEMIE-ZINC00066378

 MMsINC code: MMs00445695
Type: Neutral
Formula: C8H6N4
SMILES:   n1c(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.164 g/mol  logS: -1.17413  SlogP: 0.715588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173282  Sterimol/B1: 2.09852  Sterimol/B2: 2.51213  Sterimol/B3: 2.6619
  Sterimol/B4: 5.43554  Sterimol/L: 10.766 
 
 Surface and Volume Properties
  Accessible surface: 348.197  Positive charged surface: 194.868  Negative charged surface: 153.328  Volume: 152.25
  Hydrophobic surface: 123.94  Hydrophilic surface: 224.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00445696
AURORAFEINCHEMIE-ZINC00066378