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PUBCHEM-ZINC05542682

 MMsINC code: MMs03302518
Type: Neutral
Formula: C12H12Cl2N2O
SMILES:   Clc1cc2n(cnc2cc1Cl)C1OCCCC1
InChI:   InChI=1/C12H12Cl2N2O/c13-8-5-10-11(6-9(8)14)16(7-15-10)12-3-1-2-4-17-12/h5-7,12H,1-4H2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=30.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.147 g/mol  logS: -3.94469  SlogP: 4.1377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770344  Sterimol/B1: 3.00613  Sterimol/B2: 3.39279  Sterimol/B3: 3.54697
  Sterimol/B4: 5.9571  Sterimol/L: 14.2608 
 
 Surface and Volume Properties
  Accessible surface: 458.37  Positive charged surface: 253.291  Negative charged surface: 205.079  Volume: 233
  Hydrophobic surface: 422.404  Hydrophilic surface: 35.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.