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PUBCHEM-ZINC02047689

 MMsINC code: MMs02865513
Type: Neutral
Formula: C7H8BrN3O4
SMILES:   BrC1=CN(CC(N)C(O)=O)C(=O)NC1=O
InChI:   InChI=1/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=19.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.062 g/mol  logS: -1.15334  SlogP: -0.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914206  Sterimol/B1: 2.49708  Sterimol/B2: 3.73356  Sterimol/B3: 3.84574
  Sterimol/B4: 5.08461  Sterimol/L: 12.2216 
 
 Surface and Volume Properties
  Accessible surface: 400.657  Positive charged surface: 193.221  Negative charged surface: 207.436  Volume: 190.5
  Hydrophobic surface: 153.446  Hydrophilic surface: 247.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.