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PUBCHEM-ZINC05116460

 MMsINC code: MMs03204202
Type: Neutral
Formula: C11H13ClN2O
SMILES:   Clc1cc2n(CC(O)C)c(nc2cc1)C
InChI:   InChI=1/C11H13ClN2O/c1-7(15)6-14-8(2)13-10-4-3-9(12)5-11(10)14/h3-5,7,15H,6H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=28.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.691 g/mol  logS: -2.54984  SlogP: 2.64532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897701  Sterimol/B1: 2.47063  Sterimol/B2: 2.63307  Sterimol/B3: 3.59882
  Sterimol/B4: 7.89791  Sterimol/L: 11.7741 
 
 Surface and Volume Properties
  Accessible surface: 428.094  Positive charged surface: 236.081  Negative charged surface: 192.013  Volume: 211.625
  Hydrophobic surface: 345.173  Hydrophilic surface: 82.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.