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ASINEX-ZINC00182862

 MMsINC code: MMs00086806
Type: Neutral
Formula: C9H9BrN2O3
SMILES:   Brc1cc(cnc1)C(=O)NCCC(O)=O
InChI:   InChI=1/C9H9BrN2O3/c10-7-3-6(4-11-5-7)9(15)12-2-1-8(13)14/h3-5H,1-2H2,(H,12,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=22.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.086 g/mol  logS: -1.24102  SlogP: 1.0486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011269  Sterimol/B1: 2.37499  Sterimol/B2: 2.37652  Sterimol/B3: 2.74244
  Sterimol/B4: 4.60238  Sterimol/L: 15.5895 
 
 Surface and Volume Properties
  Accessible surface: 434.672  Positive charged surface: 232.859  Negative charged surface: 201.813  Volume: 205.625
  Hydrophobic surface: 277.623  Hydrophilic surface: 157.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00086807
ASINEX-ZINC00182862