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PUBCHEM-ZINC06094956

 MMsINC code: MMs03541037
Type: Neutral
Formula: C13H7N
SMILES:   N#CC=1c2c3c(C=1)cccc3ccc2
InChI:   InChI=1/C13H7N/c14-8-11-7-10-5-1-3-9-4-2-6-12(11)13(9)10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.206 g/mol  logS: -4.2515  SlogP: 3.21738  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.67278e-07  Sterimol/B1: 2.09752  Sterimol/B2: 2.09917  Sterimol/B3: 3.33103
  Sterimol/B4: 6.41419  Sterimol/L: 11.6005 
 
 Surface and Volume Properties
  Accessible surface: 372.886  Positive charged surface: 185.268  Negative charged surface: 176.547  Volume: 181.25
  Hydrophobic surface: 294.824  Hydrophilic surface: 78.062
 
 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.