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PUBCHEM-ZINC06021989

 MMsINC code: MMs03497178
Type: Ionized
Formula: C6H6BrN2O3-
SMILES:   BrC1=NOC2C1CNC2C(=O)[O-]
InChI:   InChI=1/C6H7BrN2O3/c7-5-2-1-8-3(6(10)11)4(2)12-9-5/h2-4,8H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=60.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.029 g/mol  logS: -1.37632  SlogP: -1.5685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261805  Sterimol/B1: 2.30503  Sterimol/B2: 2.89923  Sterimol/B3: 3.37389
  Sterimol/B4: 5.28932  Sterimol/L: 10.2087 
 
 Surface and Volume Properties
  Accessible surface: 336.582  Positive charged surface: 127.693  Negative charged surface: 208.889  Volume: 156.5
  Hydrophobic surface: 186.303  Hydrophilic surface: 150.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03497177
PUBCHEM-ZINC06021989