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ASINEX-ZINC01737352

 MMsINC code: MMs00255970
Type: Neutral
Formula: C9H9N
SMILES:   N(CC#C)c1ccccc1
InChI:   InChI=1/C9H9N/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7,10H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.178 g/mol  logS: -2.09999  SlogP: 1.73171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119629  Sterimol/B1: 2.37334  Sterimol/B2: 2.37676  Sterimol/B3: 3.5533
  Sterimol/B4: 4.03778  Sterimol/L: 12.5451 
 
 Surface and Volume Properties
  Accessible surface: 347.111  Positive charged surface: 175.257  Negative charged surface: 171.854  Volume: 148.25
  Hydrophobic surface: 302.579  Hydrophilic surface: 44.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.