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ASINEX-ZINC00206156

 MMsINC code: MMs00092145
Type: Neutral
Formula: C9H7ClN2O2
SMILES:   Clc1cc2nc([nH]c2cc1)CC(O)=O
InChI:   InChI=1/C9H7ClN2O2/c10-5-1-2-6-7(3-5)12-8(11-6)4-9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=19.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.62 g/mol  logS: -2.40156  SlogP: 1.84337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03894  Sterimol/B1: 2.56498  Sterimol/B2: 3.34962  Sterimol/B3: 3.37354
  Sterimol/B4: 4.43622  Sterimol/L: 13.1024 
 
 Surface and Volume Properties
  Accessible surface: 390.437  Positive charged surface: 200.141  Negative charged surface: 190.296  Volume: 176.125
  Hydrophobic surface: 251.329  Hydrophilic surface: 139.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00092146
ASINEX-ZINC00206156