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ASINEX-ZINC05000137

 MMsINC code: MMs00429149
Type: Ionized
Formula: C14H13N2O3-
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)/p-1

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Potential Energy
Epot(MMFF94)=59.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.269 g/mol  logS: -3.1895  SlogP: 0.97829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028398  Sterimol/B1: 2.35793  Sterimol/B2: 2.90588  Sterimol/B3: 3.14852
  Sterimol/B4: 7.20793  Sterimol/L: 14.9302 
 
 Surface and Volume Properties
  Accessible surface: 482.384  Positive charged surface: 240.926  Negative charged surface: 241.458  Volume: 245.625
  Hydrophobic surface: 319.918  Hydrophilic surface: 162.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00429148
ASINEX-ZINC05000137