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ACDBLOCKS-ZINC04237546

 MMsINC code: MMs00002461
Type: Neutral
Formula: C12H12N2O
SMILES:   O=Cc1cn[nH]c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C12H12N2O/c1-8-3-4-10(5-9(8)2)12-11(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=50.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.241 g/mol  logS: -3.17005  SlogP: 2.50604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605705  Sterimol/B1: 2.64548  Sterimol/B2: 3.01591  Sterimol/B3: 3.18304
  Sterimol/B4: 4.88795  Sterimol/L: 12.2868 
 
 Surface and Volume Properties
  Accessible surface: 413.38  Positive charged surface: 248.891  Negative charged surface: 164.489  Volume: 201.25
  Hydrophobic surface: 290.776  Hydrophilic surface: 122.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.