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CHEMBRIDGE-ZINC04595573

 MMsINC code: MMs00772442
Type: Neutral
Formula: C13H13BrN4O2
SMILES:   Brc1cnc(nc1)N\N=C\c1ccc(OC)cc1OC
InChI:   InChI=1/C13H13BrN4O2/c1-19-11-4-3-9(12(5-11)20-2)6-17-18-13-15-7-10(14)8-16-13/h3-8H,1-2H3,(H,15,16,18)/b17-6+

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Potential Energy
Epot(MMFF94)=85.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.177 g/mol  logS: -3.70266  SlogP: 2.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00594581  Sterimol/B1: 2.3748  Sterimol/B2: 2.3756  Sterimol/B3: 4.41027
  Sterimol/B4: 4.41186  Sterimol/L: 18.0464 
 
 Surface and Volume Properties
  Accessible surface: 538.82  Positive charged surface: 367.066  Negative charged surface: 171.754  Volume: 276.5
  Hydrophobic surface: 447.39  Hydrophilic surface: 91.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.