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PUBCHEM-ZINC05116308

 MMsINC code: MMs03204066
Type: Neutral
Formula: C13H16N2
SMILES:   [nH]1cncc1CCc1c(cccc1C)C
InChI:   InChI=1/C13H16N2/c1-10-4-3-5-11(2)13(10)7-6-12-8-14-9-15-12/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.95426  SlogP: 2.81168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520744  Sterimol/B1: 2.21092  Sterimol/B2: 2.5785  Sterimol/B3: 3.03142
  Sterimol/B4: 7.2712  Sterimol/L: 13.4583 
 
 Surface and Volume Properties
  Accessible surface: 426.737  Positive charged surface: 294.19  Negative charged surface: 132.547  Volume: 217.125
  Hydrophobic surface: 382.033  Hydrophilic surface: 44.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03204067
PUBCHEM-ZINC05116308