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PUBCHEM-ZINC05496175

 MMsINC code: MMs03286491
Type: Neutral
Formula: C11H15ClN2O
SMILES:   Clc1ccc(nc1)NC(=O)CC(C)(C)C
InChI:   InChI=1/C11H15ClN2O/c1-11(2,3)6-10(15)14-9-5-4-8(12)7-13-9/h4-5,7H,6H2,1-3H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=53.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.707 g/mol  logS: -3.12917  SlogP: 3.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713191  Sterimol/B1: 2.38903  Sterimol/B2: 3.06014  Sterimol/B3: 4.78889
  Sterimol/B4: 4.85565  Sterimol/L: 14.4514 
 
 Surface and Volume Properties
  Accessible surface: 444.509  Positive charged surface: 269.872  Negative charged surface: 174.637  Volume: 217.75
  Hydrophobic surface: 347.056  Hydrophilic surface: 97.453
 
 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.