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ASINEX-ZINC04216355

 MMsINC code: MMs00318356
Type: Neutral
Formula: C12H9ClN2O2
SMILES:   Clc1ccccc1Nc1ncccc1C(O)=O
InChI:   InChI=1/C12H9ClN2O2/c13-9-5-1-2-6-10(9)15-11-8(12(16)17)4-3-7-14-11/h1-7H,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=64.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.669 g/mol  logS: -2.76201  SlogP: 3.1768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197309  Sterimol/B1: 2.17914  Sterimol/B2: 3.23172  Sterimol/B3: 3.63724
  Sterimol/B4: 6.209  Sterimol/L: 12.3896 
 
 Surface and Volume Properties
  Accessible surface: 423.289  Positive charged surface: 232.117  Negative charged surface: 191.171  Volume: 216.5
  Hydrophobic surface: 326.442  Hydrophilic surface: 96.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00318357
ASINEX-ZINC04216355