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ASINEX-ZINC04941928

 MMsINC code: MMs00406805
Type: Neutral
Formula: C14H14N2O
SMILES:   O1c2c(CCc3c1cccc3)c(N)cc(N)c2
InChI:   InChI=1/C14H14N2O/c15-10-7-12(16)11-6-5-9-3-1-2-4-13(9)17-14(11)8-10/h1-4,7-8H,5-6,15-16H2

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Potential Energy
Epot(MMFF94)=79.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.279 g/mol  logS: -2.82825  SlogP: 2.74184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750195  Sterimol/B1: 2.14158  Sterimol/B2: 3.97565  Sterimol/B3: 4.23662
  Sterimol/B4: 4.79746  Sterimol/L: 12.7878 
 
 Surface and Volume Properties
  Accessible surface: 434.605  Positive charged surface: 283.596  Negative charged surface: 151.01  Volume: 221
  Hydrophobic surface: 323.703  Hydrophilic surface: 110.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.