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ASINEX-ZINC00340896

 MMsINC code: MMs00121047
Type: Neutral
Formula: C13H16N2
SMILES:   [nH]1nc(cc1-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C13H16N2/c1-13(2,3)12-9-11(14-15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=46.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -3.1348  SlogP: 3.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603473  Sterimol/B1: 2.21268  Sterimol/B2: 3.41984  Sterimol/B3: 4.56522
  Sterimol/B4: 4.89218  Sterimol/L: 13.7544 
 
 Surface and Volume Properties
  Accessible surface: 433.054  Positive charged surface: 259.566  Negative charged surface: 173.488  Volume: 218.125
  Hydrophobic surface: 328.903  Hydrophilic surface: 104.151
 
 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.