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CHEMBLOCK-ZINC00102071

 MMsINC code: MMs00497817
Type: Neutral
Formula: C13H7ClN2O2
SMILES:   Clc1ccc(N2C(=O)c3c(cncc3)C2=O)cc1
InChI:   InChI=1/C13H7ClN2O2/c14-8-1-3-9(4-2-8)16-12(17)10-5-6-15-7-11(10)13(16)18/h1-7H

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Potential Energy
Epot(MMFF94)=62.0312 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: 4.4502e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10012  Sterimol/B3: 2.90058
  Sterimol/B4: 5.12865  Sterimol/L: 14.984 
 
 Surface and Volume Properties
  Accessible surface: 430.834  Positive charged surface: 221.504  Negative charged surface: 209.33  Volume: 218.25
  Hydrophobic surface: 343.792  Hydrophilic surface: 87.042
 
 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.