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PUBCHEM-ZINC05480262

 MMsINC code: MMs03281283
Type: Neutral
Formula: C7H9N
SMILES:   n1(cccc1)\C=C\C
InChI:   InChI=1/C7H9N/c1-2-5-8-6-3-4-7-8/h2-7H,1H3/b5-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.156 g/mol  logS: -0.00204  SlogP: 1.9787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162267  Sterimol/B1: 2.37433  Sterimol/B2: 2.37578  Sterimol/B3: 3.40018
  Sterimol/B4: 3.71706  Sterimol/L: 10.4853 
 
 Surface and Volume Properties
  Accessible surface: 300.749  Positive charged surface: 164.25  Negative charged surface: 136.499  Volume: 126
  Hydrophobic surface: 250.103  Hydrophilic surface: 50.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.