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PUBCHEM-ZINC06160402

 MMsINC code: MMs03571654
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1cc(NC(=O)n2ccnc2CC)ccc1
InChI:   InChI=1/C12H12ClN3O/c1-2-11-14-6-7-16(11)12(17)15-10-5-3-4-9(13)8-10/h3-8H,2H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=54.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -2.86385  SlogP: 3.17907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725712  Sterimol/B1: 2.07846  Sterimol/B2: 2.88306  Sterimol/B3: 4.73408
  Sterimol/B4: 6.46701  Sterimol/L: 12.5613 
 
 Surface and Volume Properties
  Accessible surface: 459.926  Positive charged surface: 262.202  Negative charged surface: 197.724  Volume: 227.75
  Hydrophobic surface: 376.822  Hydrophilic surface: 83.104
 
 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.