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CHEMBRIDGE-ZINC00036190

 MMsINC code: MMs00584005
Type: Neutral
Formula: C18H10N2
SMILES:   N#CC(=Cc1c2c(cc3c1cccc3)cccc2)C#N
InChI:   InChI=1/C18H10N2/c19-11-13(12-20)9-18-16-7-3-1-5-14(16)10-15-6-2-4-8-17(15)18/h1-10H

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Potential Energy
Epot(MMFF94)=105.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.292 g/mol  logS: -6.38435  SlogP: 4.42357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046518  Sterimol/B1: 2.83088  Sterimol/B2: 3.92614  Sterimol/B3: 4.79108
  Sterimol/B4: 7.44438  Sterimol/L: 12.3666 
 
 Surface and Volume Properties
  Accessible surface: 469.046  Positive charged surface: 217.284  Negative charged surface: 233.776  Volume: 252.75
  Hydrophobic surface: 337.689  Hydrophilic surface: 131.357
 
 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.