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PUBCHEM-ZINC01852253

 MMsINC code: MMs02826282
Type: Neutral
Formula: C11H11Cl3N2
SMILES:   Clc1c(Cl)c2nc([nH]c2cc1Cl)C(C)(C)C
InChI:   InChI=1/C11H11Cl3N2/c1-11(2,3)10-15-6-4-5(12)7(13)8(14)9(6)16-10/h4H,1-3H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=42.7195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.582 g/mol  logS: -4.60505  SlogP: 4.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922318  Sterimol/B1: 2.21139  Sterimol/B2: 3.65411  Sterimol/B3: 4.89177
  Sterimol/B4: 5.4769  Sterimol/L: 12.6423 
 
 Surface and Volume Properties
  Accessible surface: 456.04  Positive charged surface: 194.886  Negative charged surface: 261.155  Volume: 232.25
  Hydrophobic surface: 375.678  Hydrophilic surface: 80.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.