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ACROSORGANICS-ZINC01769024

 MMsINC code: MMs00011940
Type: Neutral
Formula: C7H7N
SMILES:   n1ccc(cc1)C=C
InChI:   InChI=1/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.14 g/mol  logS: -1.22343  SlogP: 1.7246  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68102e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10238  Sterimol/B3: 3.81711
  Sterimol/B4: 3.92177  Sterimol/L: 9.55092 
 
 Surface and Volume Properties
  Accessible surface: 282.62  Positive charged surface: 180.975  Negative charged surface: 101.645  Volume: 116.625
  Hydrophobic surface: 230.476  Hydrophilic surface: 52.144
 
 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.