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ACROSORGANICS-ZINC01673648

 MMsINC code: MMs00010594
Type: Neutral
Formula: C8H9N
SMILES:   Nc1ccc(cc1)C=C
InChI:   InChI=1/C8H9N/c1-2-7-3-5-8(9)6-4-7/h2-6H,1,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.167 g/mol  logS: -2.20245  SlogP: 1.9118  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.17828e-06  Sterimol/B1: 2.09786  Sterimol/B2: 2.10205  Sterimol/B3: 3.20728
  Sterimol/B4: 4.37847  Sterimol/L: 10.906 
 
 Surface and Volume Properties
  Accessible surface: 312.909  Positive charged surface: 175.911  Negative charged surface: 136.998  Volume: 134.875
  Hydrophobic surface: 215.33  Hydrophilic surface: 97.579
 
 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.