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PUBCHEM-ZINC05973859

 MMsINC code: MMs03469414
Type: Neutral
Formula: C6H4Cl3N3O3
SMILES:   ClC(Cl)(Cl)C1Oc2nc([N+](=O)[O-])cn2C1
InChI:   InChI=1/C6H4Cl3N3O3/c7-6(8,9)3-1-11-2-4(12(13)14)10-5(11)15-3/h2-3H,1H2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=74.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.475 g/mol  logS: -4.19332  SlogP: 2.6088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623445  Sterimol/B1: 2.49497  Sterimol/B2: 3.07189  Sterimol/B3: 4.03428
  Sterimol/B4: 4.69774  Sterimol/L: 12.535 
 
 Surface and Volume Properties
  Accessible surface: 398.439  Positive charged surface: 103.445  Negative charged surface: 294.994  Volume: 186.125
  Hydrophobic surface: 65.9357  Hydrophilic surface: 332.5033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.