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PUBCHEM-ZINC03716028

 MMsINC code: MMs03055319
Type: Neutral
Formula: C11H12BrN3O
SMILES:   Brc1cc(ccc1OCC)-c1[nH]nc(N)c1
InChI:   InChI=1/C11H12BrN3O/c1-2-16-10-4-3-7(5-8(10)12)9-6-11(13)15-14-9/h3-6H,2H2,1H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=31.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.141 g/mol  logS: -3.71622  SlogP: 2.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00795328  Sterimol/B1: 2.37637  Sterimol/B2: 2.37776  Sterimol/B3: 3.893
  Sterimol/B4: 5.34786  Sterimol/L: 15.5919 
 
 Surface and Volume Properties
  Accessible surface: 466.691  Positive charged surface: 252.893  Negative charged surface: 213.798  Volume: 227.75
  Hydrophobic surface: 299.327  Hydrophilic surface: 167.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.