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MDPI-ZINC03848275

 MMsINC code: MMs02181682
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7492 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: 0.163755  Sterimol/B1: 2.41067  Sterimol/B2: 3.08549  Sterimol/B3: 5.31983
  Sterimol/B4: 5.37211  Sterimol/L: 10.0346 
 
 Surface and Volume Properties
  Accessible surface: 351.257  Positive charged surface: 186.63  Negative charged surface: 164.627  Volume: 165.5
  Hydrophobic surface: 257.912  Hydrophilic surface: 93.345
 
 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.