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PUBCHEM-ZINC02541504

 MMsINC code: MMs02896579
Type: Neutral
Formula: C9H5N
SMILES:   N#Cc1ccc(cc1)C#C
InChI:   InChI=1/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.146 g/mol  logS: -2.62802  SlogP: 1.53959  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.41495e-07  Sterimol/B1: 2.09691  Sterimol/B2: 2.10236  Sterimol/B3: 3.63044
  Sterimol/B4: 3.63113  Sterimol/L: 12.423 
 
 Surface and Volume Properties
  Accessible surface: 329.632  Positive charged surface: 135.411  Negative charged surface: 194.221  Volume: 137.75
  Hydrophobic surface: 251.559  Hydrophilic surface: 78.073
 
 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.