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ASINEX-ZINC04217750

 MMsINC code: MMs00318705
Type: Neutral
Formula: C12H9ClN2O2
SMILES:   Clc1ccccc1Nc1ncc(cc1)C(O)=O
InChI:   InChI=1/C12H9ClN2O2/c13-9-3-1-2-4-10(9)15-11-6-5-8(7-14-11)12(16)17/h1-7H,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=61.7178 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: 0.0161595  Sterimol/B1: 2.15064  Sterimol/B2: 2.51356  Sterimol/B3: 3.29269
  Sterimol/B4: 6.33396  Sterimol/L: 13.7475 
 
 Surface and Volume Properties
  Accessible surface: 440.761  Positive charged surface: 228.189  Negative charged surface: 212.572  Volume: 215.375
  Hydrophobic surface: 320.528  Hydrophilic surface: 120.233
 
 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


MMs00318706
ASINEX-ZINC04217750