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NCID-ZINC01710661

 MMsINC code: MMs02337862
Type: Neutral
Formula: C18H10N2
SMILES:   N#CC(=Cc1c2c(c3c(c1)cccc3)cccc2)C#N
InChI:   InChI=1/C18H10N2/c19-11-13(12-20)9-15-10-14-5-1-2-6-16(14)18-8-4-3-7-17(15)18/h1-10H

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Potential Energy
Epot(MMFF94)=88.3633 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: 0.024208  Sterimol/B1: 2.30666  Sterimol/B2: 2.46816  Sterimol/B3: 3.64929
  Sterimol/B4: 8.48945  Sterimol/L: 14.0955 
 
 Surface and Volume Properties
  Accessible surface: 470.731  Positive charged surface: 208.948  Negative charged surface: 241.296  Volume: 254.875
  Hydrophobic surface: 334.166  Hydrophilic surface: 136.565
 
 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.