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ALFAAESAR-ZINC02169304

 MMsINC code: MMs00022818
Type: Neutral
Formula: C10H11N
SMILES:   N#Cc1c(cccc1C)CC
InChI:   InChI=1/C10H11N/c1-3-9-6-4-5-8(2)10(9)7-11/h4-6H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.205 g/mol  logS: -3.19887  SlogP: 2.42907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917901  Sterimol/B1: 2.13091  Sterimol/B2: 3.45913  Sterimol/B3: 4.55046
  Sterimol/B4: 5.15987  Sterimol/L: 10.4581 
 
 Surface and Volume Properties
  Accessible surface: 344.463  Positive charged surface: 196.696  Negative charged surface: 147.768  Volume: 163.625
  Hydrophobic surface: 268.974  Hydrophilic surface: 75.489
 
 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.