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PUBCHEM-ZINC06523689

 MMsINC code: MMs03781765
Type: Neutral
Formula: C10H8BrN5O3
SMILES:   BrC1=CN2C3=C(NC2=NC1=O)N(C)C(=O)N(C)C3=O
InChI:   InChI=1/C10H8BrN5O3/c1-14-6-5(8(18)15(2)10(14)19)16-3-4(11)7(17)13-9(16)12-6/h3H,1-2H3,(H,12,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.11 g/mol  logS: -2.74059  SlogP: -0.1741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151998  Sterimol/B1: 2.14911  Sterimol/B2: 2.51166  Sterimol/B3: 2.51315
  Sterimol/B4: 7.13265  Sterimol/L: 12.8282 
 
 Surface and Volume Properties
  Accessible surface: 449.449  Positive charged surface: 251.832  Negative charged surface: 197.617  Volume: 232.5
  Hydrophobic surface: 272.011  Hydrophilic surface: 177.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.