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IFLAB-ZINC04106443

 MMsINC code: MMs02016411
Type: Neutral
Formula: C13H11BrN6O
SMILES:   Brc1cc(\C=N\Nc2ncnc3[nH]cnc23)c(OC)cc1
InChI:   InChI=1/C13H11BrN6O/c1-21-10-3-2-9(14)4-8(10)5-19-20-13-11-12(16-6-15-11)17-7-18-13/h2-7H,1H3,(H2,15,16,17,18,20)/b19-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.176 g/mol  logS: -4.546  SlogP: 2.57  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00336943  Sterimol/B1: 2.11225  Sterimol/B2: 2.3722  Sterimol/B3: 2.37818
  Sterimol/B4: 7.61316  Sterimol/L: 16.3635 
 
 Surface and Volume Properties
  Accessible surface: 532.57  Positive charged surface: 353.227  Negative charged surface: 179.343  Volume: 275.25
  Hydrophobic surface: 374.415  Hydrophilic surface: 158.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.