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NCID-ZINC01722416

 MMsINC code: MMs02346900
Type: Neutral
Formula: C9H5ClN2O2
SMILES:   Clc1cc2nc(cnc2cc1)C(O)=O
InChI:   InChI=1/C9H5ClN2O2/c10-5-1-2-6-7(3-5)12-8(4-11-6)9(13)14/h1-4H,(H,13,14)

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Potential Energy
Epot(MMFF94)=61.0982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.604 g/mol  logS: -1.54069  SlogP: 1.9814  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.01985e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09851  Sterimol/B3: 3.50581
  Sterimol/B4: 4.59482  Sterimol/L: 11.8719 
 
 Surface and Volume Properties
  Accessible surface: 369.753  Positive charged surface: 179.781  Negative charged surface: 189.972  Volume: 168.75
  Hydrophobic surface: 223.495  Hydrophilic surface: 146.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02346901
NCID-ZINC01722416