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ACDBLOCKS-ZINC04234685

 MMsINC code: MMs00001984
Type: Neutral
Formula: C11H12BrN3O2
SMILES:   Brc1cc(-c2n[nH]c(N)c2)c(OC)cc1OC
InChI:   InChI=1/C11H12BrN3O2/c1-16-9-5-10(17-2)7(12)3-6(9)8-4-11(13)15-14-8/h3-5H,1-2H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=80.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.14 g/mol  logS: -3.43939  SlogP: 2.4386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103317  Sterimol/B1: 2.37342  Sterimol/B2: 2.38251  Sterimol/B3: 2.50668
  Sterimol/B4: 8.95836  Sterimol/L: 14.4286 
 
 Surface and Volume Properties
  Accessible surface: 472.631  Positive charged surface: 302.808  Negative charged surface: 169.823  Volume: 233.25
  Hydrophobic surface: 347.361  Hydrophilic surface: 125.27
 
 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: no related molecules available.