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IFLAB-ZINC04100031

 MMsINC code: MMs02015957
Type: Neutral
Formula: C13H13ClN2O2
SMILES:   Clc1ccccc1CNC(=O)c1oc(nc1C)C
InChI:   InChI=1/C13H13ClN2O2/c1-8-12(18-9(2)16-8)13(17)15-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=30.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.712 g/mol  logS: -3.30633  SlogP: 3.14124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771429  Sterimol/B1: 2.07125  Sterimol/B2: 3.65526  Sterimol/B3: 4.55257
  Sterimol/B4: 7.07048  Sterimol/L: 13.7149 
 
 Surface and Volume Properties
  Accessible surface: 496.507  Positive charged surface: 279.085  Negative charged surface: 217.422  Volume: 241.375
  Hydrophobic surface: 418.676  Hydrophilic surface: 77.831
 
 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.