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CHEMBLOCK-ZINC01433013

 MMsINC code: MMs00524794
Type: Neutral
Formula: C13H7ClN2O2
SMILES:   Clc1cc(N2C(=O)c3c(cncc3)C2=O)ccc1
InChI:   InChI=1/C13H7ClN2O2/c14-8-2-1-3-9(6-8)16-12(17)10-4-5-15-7-11(10)13(16)18/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.664 g/mol  logS: -3.23474  SlogP: 2.5356  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.72431e-07  Sterimol/B1: 2.09823  Sterimol/B2: 2.09842  Sterimol/B3: 2.84759
  Sterimol/B4: 5.95402  Sterimol/L: 13.7552 
 
 Surface and Volume Properties
  Accessible surface: 429.387  Positive charged surface: 217.452  Negative charged surface: 211.936  Volume: 218.375
  Hydrophobic surface: 343.182  Hydrophilic surface: 86.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.