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ENAMINE-ZINC01926939

 MMsINC code: MMs01245880
Type: Neutral
Formula: C13H12Br2N2O
SMILES:   BrC(CN1c2c(N(CC(Br)=C)C1=O)cccc2)=C
InChI:   InChI=1/C13H12Br2N2O/c1-9(14)7-16-11-5-3-4-6-12(11)17(13(16)18)8-10(2)15/h3-6H,1-2,7-8H2

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Potential Energy
Epot(MMFF94)=42.7671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.06 g/mol  logS: -4.70519  SlogP: 4.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109842  Sterimol/B1: 2.34959  Sterimol/B2: 2.83159  Sterimol/B3: 3.94102
  Sterimol/B4: 7.98401  Sterimol/L: 12.0113 
 
 Surface and Volume Properties
  Accessible surface: 490.627  Positive charged surface: 208.994  Negative charged surface: 281.633  Volume: 273.75
  Hydrophobic surface: 380.704  Hydrophilic surface: 109.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.