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MAYBRIDGE-ZINC01041306

 MMsINC code: MMs02154171
Type: Neutral
Formula: C12H9N
SMILES:   N#CCc1cc2-c(c1)ccccc2
InChI:   InChI=1/C12H9N/c13-7-6-10-8-11-4-2-1-3-5-12(11)9-10/h1-5,8-9H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.211 g/mol  logS: -3.67516  SlogP: 2.85745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454263  Sterimol/B1: 2.63991  Sterimol/B2: 3.78599  Sterimol/B3: 4.12201
  Sterimol/B4: 4.16651  Sterimol/L: 12.2065 
 
 Surface and Volume Properties
  Accessible surface: 381.886  Positive charged surface: 204.266  Negative charged surface: 166.945  Volume: 179.75
  Hydrophobic surface: 303.849  Hydrophilic surface: 78.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.