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ASINEX-ZINC01329537

 MMsINC code: MMs00236700
Type: Neutral
Formula: C12H9ClN2O2
SMILES:   Clc1ccc(Nc2ncccc2C(O)=O)cc1
InChI:   InChI=1/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=52.7633 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: 0.0328469  Sterimol/B1: 2.25073  Sterimol/B2: 2.77091  Sterimol/B3: 3.10909
  Sterimol/B4: 6.27588  Sterimol/L: 13.5812 
 
 Surface and Volume Properties
  Accessible surface: 439.176  Positive charged surface: 228.253  Negative charged surface: 210.923  Volume: 216.375
  Hydrophobic surface: 332.802  Hydrophilic surface: 106.374
 
 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


MMs00236701
ASINEX-ZINC01329537