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NCID-ZINC01722416

 MMsINC code: MMs02346901
Type: Ionized
Formula: C9H4ClN2O2-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.596 g/mol  logS: -1.80114  SlogP: 0.6467  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.27597e-08  Sterimol/B1: 2.09714  Sterimol/B2: 2.09782  Sterimol/B3: 3.4134
  Sterimol/B4: 4.48076  Sterimol/L: 12.2591 
 
 Surface and Volume Properties
  Accessible surface: 364.551  Positive charged surface: 150.923  Negative charged surface: 213.628  Volume: 167.625
  Hydrophobic surface: 232.302  Hydrophilic surface: 132.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02346900
NCID-ZINC01722416