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NCID-ZINC04995190

 MMsINC code: MMs02426008
Type: Neutral
Formula: C8H9BrN2O3
SMILES:   BrC1=CN(C2CCOC2)C(=O)NC1=O
InChI:   InChI=1/C8H9BrN2O3/c9-6-3-11(5-1-2-14-4-5)8(13)10-7(6)12/h3,5H,1-2,4H2,(H,10,12,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=24.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.075 g/mol  logS: -1.95939  SlogP: 0.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150253  Sterimol/B1: 2.87458  Sterimol/B2: 3.09799  Sterimol/B3: 3.72671
  Sterimol/B4: 4.95733  Sterimol/L: 11.6546 
 
 Surface and Volume Properties
  Accessible surface: 380.314  Positive charged surface: 210.868  Negative charged surface: 169.446  Volume: 186.5
  Hydrophobic surface: 273.939  Hydrophilic surface: 106.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.