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PUBCHEM-ZINC00383867

 MMsINC code: MMs02668616
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1n(nc(C)c1C=O)-c1ccc(OC)cc1
InChI:   InChI=1/C12H11ClN2O2/c1-8-11(7-16)12(13)15(14-8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=74.1785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -2.95422  SlogP: 2.65522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249377  Sterimol/B1: 2.54096  Sterimol/B2: 2.74909  Sterimol/B3: 3.29132
  Sterimol/B4: 5.93635  Sterimol/L: 14.5329 
 
 Surface and Volume Properties
  Accessible surface: 448.947  Positive charged surface: 255.445  Negative charged surface: 193.503  Volume: 225.875
  Hydrophobic surface: 370.537  Hydrophilic surface: 78.41
 
 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.