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NCID-ZINC05066593

 MMsINC code: MMs02436739
Type: Neutral
Formula: C6H5BrN4O
SMILES:   Brc1c/2c([nH]c1)N=CN\C\2=N\O
InChI:   InChI=1/C6H5BrN4O/c7-3-1-8-5-4(3)6(11-12)10-2-9-5/h1-2,12H,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.037 g/mol  logS: -1.74782  SlogP: 1.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240265  Sterimol/B1: 2.29457  Sterimol/B2: 2.51683  Sterimol/B3: 3.34862
  Sterimol/B4: 5.67699  Sterimol/L: 9.33755 
 
 Surface and Volume Properties
  Accessible surface: 335.63  Positive charged surface: 171.634  Negative charged surface: 163.995  Volume: 156
  Hydrophobic surface: 142.5  Hydrophilic surface: 193.13
 
 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.