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PUBCHEM-ZINC00404590

 MMsINC code: MMs02676675
Type: Neutral
Formula: C13H7Cl3N2O
SMILES:   Clc1c(-c2[nH]c3c(n2)cccc3)c(O)c(Cl)cc1Cl
InChI:   InChI=1/C13H7Cl3N2O/c14-6-5-7(15)12(19)10(11(6)16)13-17-8-3-1-2-4-9(8)18-13/h1-5,19H,(H,17,18)

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Potential Energy
Epot(MMFF94)=60.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.571 g/mol  logS: -6.33116  SlogP: 4.8957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00231983  Sterimol/B1: 2.22085  Sterimol/B2: 2.30166  Sterimol/B3: 3.90588
  Sterimol/B4: 5.56498  Sterimol/L: 13.7188 
 
 Surface and Volume Properties
  Accessible surface: 477.385  Positive charged surface: 184.646  Negative charged surface: 292.738  Volume: 247.25
  Hydrophobic surface: 425.97  Hydrophilic surface: 51.415
 
 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.