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PUBCHEM-ZINC06505177

 MMsINC code: MMs03774269
Type: Neutral
Formula: C8H6N-
SMILES:   N#Cc1cc(ccc1)[CH2-]
InChI:   InChI=1/C8H6N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.84 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: 3.33952e-06  Sterimol/B1: 2.09684  Sterimol/B2: 2.10311  Sterimol/B3: 2.77659
  Sterimol/B4: 5.23139  Sterimol/L: 10.171 
 
 Surface and Volume Properties
  Accessible surface: 304.463  Positive charged surface: 106.443  Negative charged surface: 198.021  Volume: 127.625
  Hydrophobic surface: 187.499  Hydrophilic surface: 116.964
 
 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.