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PUBCHEM-ZINC05116304

 MMsINC code: MMs03204063
Type: Neutral
Formula: C13H14N2
SMILES:   [nH]1cncc1\C=C\c1c(cccc1C)C
InChI:   InChI=1/C13H14N2/c1-10-4-3-5-11(2)13(10)7-6-12-8-14-9-15-12/h3-9H,1-2H3,(H,14,15)/b7-6+

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Potential Energy
Epot(MMFF94)=48.5417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.269 g/mol  logS: -3.33714  SlogP: 3.19694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737955  Sterimol/B1: 2.06213  Sterimol/B2: 2.81304  Sterimol/B3: 3.2632
  Sterimol/B4: 7.22835  Sterimol/L: 13.2185 
 
 Surface and Volume Properties
  Accessible surface: 427.198  Positive charged surface: 292.017  Negative charged surface: 135.181  Volume: 214.5
  Hydrophobic surface: 389.745  Hydrophilic surface: 37.453
 
 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: no related molecules available.