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ASINEX-ZINC05000137

 MMsINC code: MMs00429148
Type: Neutral
Formula: C14H14N2O3
SMILES:   Oc1n(nc(C)c1CC=C)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H14N2O3/c1-3-4-12-9(2)15-16(13(12)17)11-7-5-10(6-8-11)14(18)19/h3,5-8,17H,1,4H2,2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=75.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -2.92905  SlogP: 2.31299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057807  Sterimol/B1: 2.3582  Sterimol/B2: 2.52108  Sterimol/B3: 3.95746
  Sterimol/B4: 6.95224  Sterimol/L: 14.9176 
 
 Surface and Volume Properties
  Accessible surface: 488.129  Positive charged surface: 280.827  Negative charged surface: 207.302  Volume: 247.125
  Hydrophobic surface: 305.701  Hydrophilic surface: 182.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00429149
ASINEX-ZINC05000137