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MAYBRIDGE-ZINC00103508

 MMsINC code: MMs02132136
Type: Neutral
Formula: C12H10N2
SMILES:   N#CC1(CCc2c1cccc2)CC#N
InChI:   InChI=1/C12H10N2/c13-8-7-12(9-14)6-5-10-3-1-2-4-11(10)12/h1-4H,5-7H2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.226 g/mol  logS: -2.50478  SlogP: 2.30784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182772  Sterimol/B1: 3.21222  Sterimol/B2: 4.61448  Sterimol/B3: 4.68831
  Sterimol/B4: 4.89228  Sterimol/L: 10.1361 
 
 Surface and Volume Properties
  Accessible surface: 381.348  Positive charged surface: 200.55  Negative charged surface: 180.798  Volume: 187.375
  Hydrophobic surface: 261.951  Hydrophilic surface: 119.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.