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ASINEX-ZINC00182876

 MMsINC code: MMs00086817
Type: Ionized
Formula: C9H8BrN2O4-
SMILES:   Brc1cc(cnc1)C(=O)NC(C(=O)[O-])CO
InChI:   InChI=1/C9H9BrN2O4/c10-6-1-5(2-11-3-6)8(14)12-7(4-13)9(15)16/h1-3,7,13H,4H2,(H,12,14)(H,15,16)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=43.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.077 g/mol  logS: -1.41701  SlogP: -1.3153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793079  Sterimol/B1: 2.73114  Sterimol/B2: 2.82493  Sterimol/B3: 3.94957
  Sterimol/B4: 4.91073  Sterimol/L: 13.6981 
 
 Surface and Volume Properties
  Accessible surface: 427.752  Positive charged surface: 193.628  Negative charged surface: 234.124  Volume: 210.75
  Hydrophobic surface: 258.823  Hydrophilic surface: 168.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00086816
ASINEX-ZINC00182876