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COMGENEX-ZINC00227791

 MMsINC code: MMs01120561
Type: Neutral
Formula: C12H9ClN2O2
SMILES:   Clc1ccc(cc1)\C=N\NC(=O)c1occc1
InChI:   InChI=1/C12H9ClN2O2/c13-10-5-3-9(4-6-10)8-14-15-12(16)11-2-1-7-17-11/h1-8H,(H,15,16)/b14-8+

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Potential Energy
Epot(MMFF94)=59.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.669 g/mol  logS: -4.02401  SlogP: 2.6969  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.74366e-07  Sterimol/B1: 2.09904  Sterimol/B2: 2.10023  Sterimol/B3: 3.69089
  Sterimol/B4: 4.08223  Sterimol/L: 17.1812 
 
 Surface and Volume Properties
  Accessible surface: 471.722  Positive charged surface: 216.614  Negative charged surface: 255.108  Volume: 221.375
  Hydrophobic surface: 379.456  Hydrophilic surface: 92.266
 
 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.