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ALFAAESAR-ZINC01716992

 MMsINC code: MMs00022059
Type: Neutral
Formula: C12H6N2
SMILES:   N#Cc1c2c(cccc2)c(cc1)C#N
InChI:   InChI=1/C12H6N2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.683 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: 2.57137e-07  Sterimol/B1: 2.09702  Sterimol/B2: 2.09877  Sterimol/B3: 5.23396
  Sterimol/B4: 6.62289  Sterimol/L: 9.70351 
 
 Surface and Volume Properties
  Accessible surface: 370.34  Positive charged surface: 159.916  Negative charged surface: 199.352  Volume: 176.625
  Hydrophobic surface: 228.46  Hydrophilic surface: 141.88
 
 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.