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PUBCHEM-ZINC06320725

 MMsINC code: MMs03672223
Type: Neutral
Formula: C8H6N-
SMILES:   N#Cc1ccc(cc1)[CH2-]
InChI:   InChI=1/C8H6N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.143 g/mol  logS: -1.88583  SlogP: 1.74047  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4529e-06  Sterimol/B1: 2.0979  Sterimol/B2: 2.10281  Sterimol/B3: 3.69158
  Sterimol/B4: 3.69182  Sterimol/L: 10.7057 
 
 Surface and Volume Properties
  Accessible surface: 307.119  Positive charged surface: 106.925  Negative charged surface: 200.193  Volume: 129
  Hydrophobic surface: 190.098  Hydrophilic surface: 117.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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.