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ASINEX-ZINC04595562

 MMsINC code: MMs00354536
Type: Neutral
Formula: C13H13BrN4O2
SMILES:   Brc1cnc(nc1)N\N=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C13H13BrN4O2/c1-19-11-4-3-9(5-12(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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.576 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: 0.00573374  Sterimol/B1: 1.969  Sterimol/B2: 2.37344  Sterimol/B3: 2.38186
  Sterimol/B4: 7.57432  Sterimol/L: 16.9421 
 
 Surface and Volume Properties
  Accessible surface: 556.161  Positive charged surface: 375.405  Negative charged surface: 180.756  Volume: 276.5
  Hydrophobic surface: 454.455  Hydrophilic surface: 101.706
 
 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.