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ENAMINE-ZINC03243942

 MMsINC code: MMs01326468
Type: Neutral
Formula: C9H8Br2N2O3
SMILES:   Brc1cc(cc(Br)c1O)\C=N\NC(OC)=O
InChI:   InChI=1/C9H8Br2N2O3/c1-16-9(15)13-12-4-5-2-6(10)8(14)7(11)3-5/h2-4,14H,1H3,(H,13,15)/b12-4+

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Potential Energy
Epot(MMFF94)=49.4306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.982 g/mol  logS: -3.6659  SlogP: 2.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00755415  Sterimol/B1: 2.35871  Sterimol/B2: 2.39089  Sterimol/B3: 4.25062
  Sterimol/B4: 5.19063  Sterimol/L: 14.3406 
 
 Surface and Volume Properties
  Accessible surface: 489.697  Positive charged surface: 230.42  Negative charged surface: 259.277  Volume: 233.75
  Hydrophobic surface: 352.242  Hydrophilic surface: 137.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.