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PUBCHEM-ZINC04823997

 MMsINC code: MMs03175619
Type: Neutral
Formula: C12H12Cl2N2O3
SMILES:   Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1
InChI:   InChI=1/C12H12Cl2N2O3/c13-6-1-8-9(2-7(6)14)16(5-15-8)12-3-10(18)11(4-17)19-12/h1-2,5,10-12,17-18H,3-4H2/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=57.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.145 g/mol  logS: -3.13607  SlogP: 2.0793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681412  Sterimol/B1: 2.85714  Sterimol/B2: 2.89971  Sterimol/B3: 3.52515
  Sterimol/B4: 5.7074  Sterimol/L: 14.9982 
 
 Surface and Volume Properties
  Accessible surface: 491.167  Positive charged surface: 265.471  Negative charged surface: 225.696  Volume: 247.5
  Hydrophobic surface: 352.522  Hydrophilic surface: 138.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.