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ASINEX-ZINC04942657

 MMsINC code: MMs00406929
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)CCc1nc2c(n1CC)cccc2
InChI:   InChI=1/C12H14N2O2/c1-2-14-10-6-4-3-5-9(10)13-11(14)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=15.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.77041  SlogP: 2.33977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757739  Sterimol/B1: 2.32947  Sterimol/B2: 2.49312  Sterimol/B3: 3.60657
  Sterimol/B4: 6.89715  Sterimol/L: 13.6675 
 
 Surface and Volume Properties
  Accessible surface: 429.782  Positive charged surface: 263.421  Negative charged surface: 166.362  Volume: 215.25
  Hydrophobic surface: 284.255  Hydrophilic surface: 145.527
 
 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


MMs00406930
ASINEX-ZINC04942657