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APOLLO-ZINC02039879

 MMsINC code: MMs00050160
Type: Neutral
Formula: C8H11N
SMILES:   n1c(cccc1C)CC
InChI:   InChI=1/C8H11N/c1-3-8-6-4-5-7(2)9-8/h4-6H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -0.95529  SlogP: 1.95239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785593  Sterimol/B1: 2.49997  Sterimol/B2: 2.92273  Sterimol/B3: 3.49872
  Sterimol/B4: 5.45152  Sterimol/L: 9.917 
 
 Surface and Volume Properties
  Accessible surface: 327.184  Positive charged surface: 216.905  Negative charged surface: 110.279  Volume: 140.75
  Hydrophobic surface: 300.401  Hydrophilic surface: 26.783
 
 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.