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ENAMINE-ZINC03197187

 MMsINC code: MMs01303213
Type: Neutral
Formula: C15H6N4
SMILES:   N#CC(C#N)C1=CC(c2c1cccc2)=C(C#N)C#N
InChI:   InChI=1/C15H6N4/c16-6-10(7-17)14-5-15(11(8-18)9-19)13-4-2-1-3-12(13)14/h1-5,10H

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Potential Energy
Epot(MMFF94)=57.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.241 g/mol  logS: -3.78721  SlogP: 2.54774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849819  Sterimol/B1: 2.60338  Sterimol/B2: 4.07292  Sterimol/B3: 4.0763
  Sterimol/B4: 8.38231  Sterimol/L: 11.9752 
 
 Surface and Volume Properties
  Accessible surface: 453.608  Positive charged surface: 187.909  Negative charged surface: 265.699  Volume: 235.625
  Hydrophobic surface: 181.547  Hydrophilic surface: 272.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.