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CHEMBRIDGE-ZINC02896001

 MMsINC code: MMs00737776
Type: Neutral
Formula: C11H7ClN2O3
SMILES:   Clc1ccccc1C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C11H7ClN2O3/c12-8-4-2-1-3-6(8)5-7-9(15)13-11(17)14-10(7)16/h1-5H,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.641 g/mol  logS: -3.54539  SlogP: 1.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694605  Sterimol/B1: 2.22115  Sterimol/B2: 2.44434  Sterimol/B3: 4.02872
  Sterimol/B4: 6.04969  Sterimol/L: 12.4482 
 
 Surface and Volume Properties
  Accessible surface: 409.885  Positive charged surface: 194.432  Negative charged surface: 215.453  Volume: 202
  Hydrophobic surface: 226.239  Hydrophilic surface: 183.646
 
 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: no related molecules available.