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PUBCHEM-ZINC00027672

 MMsINC code: MMs02627059
Type: Neutral
Formula: C12H9ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)NNC(=O)c1occc1
InChI:   InChI=1/C12H9ClN2O3/c13-9-5-3-8(4-6-9)11(16)14-15-12(17)10-2-1-7-18-10/h1-7H,(H,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=59.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.668 g/mol  logS: -4.06926  SlogP: 2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.6496e-07  Sterimol/B1: 2.09925  Sterimol/B2: 2.10181  Sterimol/B3: 3.69185
  Sterimol/B4: 4.08491  Sterimol/L: 17.2189 
 
 Surface and Volume Properties
  Accessible surface: 473.592  Positive charged surface: 198.26  Negative charged surface: 275.332  Volume: 226.25
  Hydrophobic surface: 360.798  Hydrophilic surface: 112.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.