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MDPI-ZINC03848363

 MMsINC code: MMs02181737
Type: Neutral
Formula: C13H14N2
SMILES:   [nH]1nc(C)c(\C=C\c2ccccc2)c1C
InChI:   InChI=1/C13H14N2/c1-10-13(11(2)15-14-10)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,14,15)/b9-8+

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Potential Energy
Epot(MMFF94)=50.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.269 g/mol  logS: -3.00843  SlogP: 3.19694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658421  Sterimol/B1: 2.04017  Sterimol/B2: 2.48032  Sterimol/B3: 3.31746
  Sterimol/B4: 7.03592  Sterimol/L: 13.3488 
 
 Surface and Volume Properties
  Accessible surface: 431.601  Positive charged surface: 257.03  Negative charged surface: 174.571  Volume: 212.875
  Hydrophobic surface: 366.292  Hydrophilic surface: 65.309
 
 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.