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ASINEX-ZINC00169234

 MMsINC code: MMs00083603
Type: Neutral
Formula: C8H5ClN2O2
SMILES:   ClC=1C=Cc2nc(cn2C=1)C(O)=O
InChI:   InChI=1/C8H5ClN2O2/c9-5-1-2-7-10-6(8(12)13)4-11(7)3-5/h1-4H,(H,12,13)

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Potential Energy
Epot(MMFF94)=28.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.593 g/mol  logS: -1.56887  SlogP: 1.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24118e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09892  Sterimol/B3: 3.17829
  Sterimol/B4: 4.70536  Sterimol/L: 12.5357 
 
 Surface and Volume Properties
  Accessible surface: 358.506  Positive charged surface: 151.818  Negative charged surface: 206.687  Volume: 160.75
  Hydrophobic surface: 222.173  Hydrophilic surface: 136.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00083604
ASINEX-ZINC00169234