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IBS-ZINC04785827

 MMsINC code: MMs01893265
Type: Neutral
Formula: C6H7BrN2O2
SMILES:   BrCCN1C=CC(=O)NC1=O
InChI:   InChI=1/C6H7BrN2O2/c7-2-4-9-3-1-5(10)8-6(9)11/h1,3H,2,4H2,(H,8,10,11)

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Potential Energy
Epot(MMFF94)=-12.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.038 g/mol  logS: -1.40059  SlogP: 0.4468  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0960113  Sterimol/B1: 2.42362  Sterimol/B2: 2.70266  Sterimol/B3: 2.74018
  Sterimol/B4: 5.14243  Sterimol/L: 11.9164 
 
 Surface and Volume Properties
  Accessible surface: 345.607  Positive charged surface: 155.183  Negative charged surface: 190.424  Volume: 154.25
  Hydrophobic surface: 133.633  Hydrophilic surface: 211.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.