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NCID-ZINC01603369

 MMsINC code: MMs02256061
Type: Neutral
Formula: C12H6N2
SMILES:   N#Cc1c2c(ccc1C#N)cccc2
InChI:   InChI=1/C12H6N2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.194 g/mol  logS: -3.96462  SlogP: 2.58317  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.87419e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09806  Sterimol/B3: 4.20199
  Sterimol/B4: 5.42273  Sterimol/L: 11.9948 
 
 Surface and Volume Properties
  Accessible surface: 371.864  Positive charged surface: 159.296  Negative charged surface: 201.497  Volume: 177.25
  Hydrophobic surface: 237.942  Hydrophilic surface: 133.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.