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ACROSORGANICS-ZINC01666748

 MMsINC code: MMs00010431
Type: Neutral
Formula: C8H7N
SMILES:   N#CCc1ccccc1
InChI:   InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.151 g/mol  logS: -1.79728  SlogP: 1.75265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109731  Sterimol/B1: 2.68383  Sterimol/B2: 3.61013  Sterimol/B3: 3.61749
  Sterimol/B4: 3.61774  Sterimol/L: 9.94826 
 
 Surface and Volume Properties
  Accessible surface: 308.119  Positive charged surface: 167.967  Negative charged surface: 140.152  Volume: 128.5
  Hydrophobic surface: 230.387  Hydrophilic surface: 77.732
 
 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.