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NCID-ZINC01557172

 MMsINC code: MMs02220409
Type: Neutral
Formula: C10H11Br2N3O3
SMILES:   Brc1cc(Br)cc(C(OCC)=O)c1N=NN(O)C
InChI:   InChI=1/C10H11Br2N3O3/c1-3-18-10(16)7-4-6(11)5-8(12)9(7)13-14-15(2)17/h4-5,17H,3H2,1-2H3/b14-13+

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Potential Energy
Epot(MMFF94)=81.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.024 g/mol  logS: -3.84422  SlogP: 3.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146977  Sterimol/B1: 2.38102  Sterimol/B2: 2.51467  Sterimol/B3: 3.1708
  Sterimol/B4: 8.63445  Sterimol/L: 13.7645 
 
 Surface and Volume Properties
  Accessible surface: 523.38  Positive charged surface: 267.895  Negative charged surface: 255.485  Volume: 262.5
  Hydrophobic surface: 420.213  Hydrophilic surface: 103.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.