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NCID-ZINC01666478

 MMsINC code: MMs02302681
Type: Ionized
Formula: C5H2BrN2O4-
SMILES:   BrC=1C(=O)NC(=O)NC=1C(=O)[O-]
InChI:   InChI=1/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)/p-1

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Potential Energy
Epot(MMFF94)=-4.80154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.985 g/mol  logS: -2.12722  SlogP: -1.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.28454e-08  Sterimol/B1: 2.16539  Sterimol/B2: 2.16661  Sterimol/B3: 3.8683
  Sterimol/B4: 5.27985  Sterimol/L: 9.18621 
 
 Surface and Volume Properties
  Accessible surface: 321.664  Positive charged surface: 105.127  Negative charged surface: 216.537  Volume: 141.125
  Hydrophobic surface: 93.7467  Hydrophilic surface: 227.9173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02302680
NCID-ZINC01666478