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MAYBRIDGE-ZINC00128476

 MMsINC code: MMs02136761
Type: Neutral
Formula: C9H9BrN2O3
SMILES:   Brc1cnccc1C(=O)NCC(OC)=O
InChI:   InChI=1/C9H9BrN2O3/c1-15-8(13)5-12-9(14)6-2-3-11-4-7(6)10/h2-4H,5H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=52.0739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.086 g/mol  logS: -1.77143  SlogP: 0.7469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0114163  Sterimol/B1: 2.3758  Sterimol/B2: 2.37773  Sterimol/B3: 3.95621
  Sterimol/B4: 5.39309  Sterimol/L: 14.4745 
 
 Surface and Volume Properties
  Accessible surface: 434.852  Positive charged surface: 275.951  Negative charged surface: 158.901  Volume: 205.875
  Hydrophobic surface: 337.356  Hydrophilic surface: 97.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.