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ASINEX-ZINC00182878

 MMsINC code: MMs00086818
Type: Neutral
Formula: C9H9BrN2O4
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)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=45.9944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.085 g/mol  logS: -1.15656  SlogP: 0.0194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902127  Sterimol/B1: 2.4363  Sterimol/B2: 2.6987  Sterimol/B3: 4.37215
  Sterimol/B4: 4.66538  Sterimol/L: 13.9363 
 
 Surface and Volume Properties
  Accessible surface: 440.761  Positive charged surface: 239.908  Negative charged surface: 200.853  Volume: 209.125
  Hydrophobic surface: 256.429  Hydrophilic surface: 184.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00086819
ASINEX-ZINC00182878