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IBS-ZINC00227732

 MMsINC code: MMs01732951
Type: Neutral
Formula: C12H9ClN2O2
SMILES:   Clc1cc(ccc1)\C=N\NC(=O)c1occc1
InChI:   InChI=1/C12H9ClN2O2/c13-10-4-1-3-9(7-10)8-14-15-12(16)11-5-2-6-17-11/h1-8H,(H,15,16)/b14-8+

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Potential Energy
Epot(MMFF94)=56.1375 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: 1.22494e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09865  Sterimol/B3: 2.92973
  Sterimol/B4: 6.03384  Sterimol/L: 15.9958 
 
 Surface and Volume Properties
  Accessible surface: 469.905  Positive charged surface: 211.645  Negative charged surface: 258.259  Volume: 222.625
  Hydrophobic surface: 380.951  Hydrophilic surface: 88.954
 
 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


MMs01732952
IBS-ZINC00227732