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CHEMBRIDGE-ZINC04311982

 MMsINC code: MMs00767975
Type: Ionized
Formula: C10H7BrN2O5-2
SMILES:   Brc1cc(cnc1)C(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H9BrN2O5/c11-6-1-5(3-12-4-6)9(16)13-7(10(17)18)2-8(14)15/h1,3-4,7H,2H2,(H,13,16)(H,14,15)(H,17,18)/p-2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=57.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.079 g/mol  logS: -1.75776  SlogP: -2.1676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124075  Sterimol/B1: 3.17164  Sterimol/B2: 3.24593  Sterimol/B3: 4.58337
  Sterimol/B4: 5.11297  Sterimol/L: 13.3828 
 
 Surface and Volume Properties
  Accessible surface: 451.285  Positive charged surface: 171.035  Negative charged surface: 280.25  Volume: 224
  Hydrophobic surface: 229.252  Hydrophilic surface: 222.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00767974
CHEMBRIDGE-ZINC04311982