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ENAMINE-ZINC03430486

 MMsINC code: MMs01437210
Type: Neutral
Formula: C12H8BrClN2O3
SMILES:   Brc1cc(C(=O)NNC(=O)c2occc2)c(Cl)cc1
InChI:   InChI=1/C12H8BrClN2O3/c13-7-3-4-9(14)8(6-7)11(17)15-16-12(18)10-2-1-5-19-10/h1-6H,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=66.6824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.564 g/mol  logS: -5.15965  SlogP: 2.7703  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.68774e-07  Sterimol/B1: 2.16399  Sterimol/B2: 2.16801  Sterimol/B3: 5.14201
  Sterimol/B4: 5.29965  Sterimol/L: 16.0337 
 
 Surface and Volume Properties
  Accessible surface: 507.327  Positive charged surface: 179.001  Negative charged surface: 328.327  Volume: 255.75
  Hydrophobic surface: 403.803  Hydrophilic surface: 103.524
 
 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.