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PUBCHEM-ZINC05316721

 MMsINC code: MMs03238415
Type: Neutral
Formula: C13H13BrN4O2
SMILES:   Brc1cnc(nc1)N\N=C\c1ccc(OCC)cc1O
InChI:   InChI=1/C13H13BrN4O2/c1-2-20-11-4-3-9(12(19)5-11)6-17-18-13-15-7-10(14)8-16-13/h3-8,19H,2H2,1H3,(H,15,16,18)/b17-6+

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Potential Energy
Epot(MMFF94)=72.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.177 g/mol  logS: -3.61754  SlogP: 2.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00560867  Sterimol/B1: 2.38996  Sterimol/B2: 2.40579  Sterimol/B3: 3.37926
  Sterimol/B4: 5.05567  Sterimol/L: 19.2237 
 
 Surface and Volume Properties
  Accessible surface: 552.028  Positive charged surface: 344.765  Negative charged surface: 207.263  Volume: 274.375
  Hydrophobic surface: 409.341  Hydrophilic surface: 142.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.