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PUBCHEM-ZINC06185714

 MMsINC code: MMs03586805
Type: Neutral
Formula: C7H6BrCl3N2O4
SMILES:   BrC1=NOC(C1)C(NC(=O)C(Cl)(Cl)Cl)C(O)=O
InChI:   InChI=1/C7H6BrCl3N2O4/c8-3-1-2(17-13-3)4(5(14)15)12-6(16)7(9,10)11/h2,4H,1H2,(H,12,16)(H,14,15)/t2-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=63.5928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.398 g/mol  logS: -3.90586  SlogP: 1.8432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173092  Sterimol/B1: 2.44058  Sterimol/B2: 4.31318  Sterimol/B3: 4.61047
  Sterimol/B4: 6.40791  Sterimol/L: 12.5309 
 
 Surface and Volume Properties
  Accessible surface: 469.405  Positive charged surface: 102.71  Negative charged surface: 366.695  Volume: 234.25
  Hydrophobic surface: 152.072  Hydrophilic surface: 317.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03586806
PUBCHEM-ZINC06185714