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NCID-ZINC06003957

 MMsINC code: MMs02515185
Type: Ionized
Formula: C5H6BrN2O3-
SMILES:   BrC1=NOC(C1)C(N)C(=O)[O-]
InChI:   InChI=1/C5H7BrN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/p-1/t2-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=38.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.018 g/mol  logS: -1.27734  SlogP: -1.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140191  Sterimol/B1: 2.7662  Sterimol/B2: 2.98301  Sterimol/B3: 3.14597
  Sterimol/B4: 4.42605  Sterimol/L: 10.8279 
 
 Surface and Volume Properties
  Accessible surface: 342.06  Positive charged surface: 124.045  Negative charged surface: 218.016  Volume: 147
  Hydrophobic surface: 163.526  Hydrophilic surface: 178.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02515184
NCID-ZINC06003957