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PUBCHEM-ZINC06554212

 MMsINC code: MMs03793211
Type: Neutral
Formula: C13H10BrN5O3
SMILES:   Brc1cn[nH]c1NC(=O)CN1N=C(OC1=O)c1ccccc1
InChI:   InChI=1/C13H10BrN5O3/c14-9-6-15-17-11(9)16-10(20)7-19-13(21)22-12(18-19)8-4-2-1-3-5-8/h1-6H,7H2,(H2,15,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.159 g/mol  logS: -4.39901  SlogP: 1.9247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623411  Sterimol/B1: 2.64267  Sterimol/B2: 3.53951  Sterimol/B3: 3.66405
  Sterimol/B4: 6.01597  Sterimol/L: 17.1265 
 
 Surface and Volume Properties
  Accessible surface: 552.598  Positive charged surface: 265.378  Negative charged surface: 287.221  Volume: 275.25
  Hydrophobic surface: 382.169  Hydrophilic surface: 170.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.