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CHEMBRIDGE-ZINC00180798

 MMsINC code: MMs00593406
Type: Neutral
Formula: C12H11BrN2O2
SMILES:   Brc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/N(C)C
InChI:   InChI=1/C12H11BrN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-4-3-5-9(13)6-8/h3-7H,1-2H3/b10-7-

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Potential Energy
Epot(MMFF94)=72.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.136 g/mol  logS: -4.04414  SlogP: 2.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103781  Sterimol/B1: 2.37498  Sterimol/B2: 2.51353  Sterimol/B3: 4.21687
  Sterimol/B4: 6.7799  Sterimol/L: 13.6959 
 
 Surface and Volume Properties
  Accessible surface: 470.905  Positive charged surface: 256.416  Negative charged surface: 214.489  Volume: 237.125
  Hydrophobic surface: 393.682  Hydrophilic surface: 77.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.