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MDPI-ZINC03848274

 MMsINC code: MMs02181681
Type: Neutral
Formula: C11H9N
SMILES:   N#CC1(C=Cc2c1cccc2)C
InChI:   InChI=1/C11H9N/c1-11(8-12)7-6-9-4-2-3-5-10(9)11/h2-7H,1H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.2 g/mol  logS: -2.50183  SlogP: 2.49468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163775  Sterimol/B1: 2.41103  Sterimol/B2: 3.0854  Sterimol/B3: 5.31933
  Sterimol/B4: 5.37191  Sterimol/L: 10.0342 
 
 Surface and Volume Properties
  Accessible surface: 354.898  Positive charged surface: 188.162  Negative charged surface: 166.736  Volume: 165.625
  Hydrophobic surface: 262.844  Hydrophilic surface: 92.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.