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PUBCHEM-ZINC03715948

 MMsINC code: MMs03055254
Type: Neutral
Formula: C11H12ClN3O
SMILES:   Clc1cc(OCC)ccc1-c1[nH]nc(N)c1
InChI:   InChI=1/C11H12ClN3O/c1-2-16-7-3-4-8(9(12)5-7)10-6-11(13)15-14-10/h3-6H,2H2,1H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=36.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.69 g/mol  logS: -3.36012  SlogP: 2.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210747  Sterimol/B1: 2.50217  Sterimol/B2: 2.841  Sterimol/B3: 3.87756
  Sterimol/B4: 4.44868  Sterimol/L: 15.2859 
 
 Surface and Volume Properties
  Accessible surface: 450.002  Positive charged surface: 269.081  Negative charged surface: 180.922  Volume: 218.125
  Hydrophobic surface: 278.447  Hydrophilic surface: 171.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.