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NCID-ZINC01614838

 MMsINC code: MMs02264627
Type: Neutral
Formula: C12H8N2
SMILES:   N#CC(C#N)=C1Cc2c(C1)cccc2
InChI:   InChI=1/C12H8N2/c13-7-12(8-14)11-5-9-3-1-2-4-10(9)6-11/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.21 g/mol  logS: -3.51042  SlogP: 2.12891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217645  Sterimol/B1: 2.37651  Sterimol/B2: 2.37926  Sterimol/B3: 3.47757
  Sterimol/B4: 4.85991  Sterimol/L: 11.727 
 
 Surface and Volume Properties
  Accessible surface: 391.505  Positive charged surface: 203.428  Negative charged surface: 188.078  Volume: 183.875
  Hydrophobic surface: 243.355  Hydrophilic surface: 148.15
 
 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.