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IBS-ZINC00227761

 MMsINC code: MMs01732957
Type: Neutral
Formula: C12H8Cl2N2O2
SMILES:   Clc1cccc(Cl)c1\C=N\NC(=O)c1occc1
InChI:   InChI=1/C12H8Cl2N2O2/c13-9-3-1-4-10(14)8(9)7-15-16-12(17)11-5-2-6-18-11/h1-7H,(H,16,17)/b15-7+

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Potential Energy
Epot(MMFF94)=72.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.114 g/mol  logS: -4.7583  SlogP: 3.3503  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.11945e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09913  Sterimol/B3: 3.77787
  Sterimol/B4: 5.50185  Sterimol/L: 15.9931 
 
 Surface and Volume Properties
  Accessible surface: 471.92  Positive charged surface: 205.453  Negative charged surface: 266.467  Volume: 237.25
  Hydrophobic surface: 393.916  Hydrophilic surface: 78.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.