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PUBCHEM-ZINC05783825

 MMsINC code: MMs03384484
Type: Neutral
Formula: C9H2Cl5N3O
SMILES:   Clc1cc(Cl)c(Cl)cc1Oc1nc(Cl)nc(Cl)n1
InChI:   InChI=1/C9H2Cl5N3O/c10-3-1-5(12)6(2-4(3)11)18-9-16-7(13)15-8(14)17-9/h1-2H

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Potential Energy
Epot(MMFF94)=-1.95355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.4 g/mol  logS: -7.70958  SlogP: 4.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147104  Sterimol/B1: 2.64957  Sterimol/B2: 3.30273  Sterimol/B3: 5.81488
  Sterimol/B4: 5.83919  Sterimol/L: 14.3578 
 
 Surface and Volume Properties
  Accessible surface: 486.735  Positive charged surface: 85.346  Negative charged surface: 401.389  Volume: 234.5
  Hydrophobic surface: 427.349  Hydrophilic surface: 59.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.