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PUBCHEM-ZINC06343839

 MMsINC code: MMs03677503
Type: Neutral
Formula: C17H13BrN4O2
SMILES:   Brc1cc(\C=C\c2nc(nc(n2)N)-c2ccccc2O)c(O)cc1
InChI:   InChI=1/C17H13BrN4O2/c18-11-6-7-13(23)10(9-11)5-8-15-20-16(22-17(19)21-15)12-3-1-2-4-14(12)24/h1-9,23-24H,(H2,19,20,21,22)/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.221 g/mol  logS: -5.90407  SlogP: 3.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00200176  Sterimol/B1: 2.20554  Sterimol/B2: 2.21543  Sterimol/B3: 3.5864
  Sterimol/B4: 8.32458  Sterimol/L: 17.0738 
 
 Surface and Volume Properties
  Accessible surface: 597.545  Positive charged surface: 299.471  Negative charged surface: 292.539  Volume: 312.625
  Hydrophobic surface: 407.229  Hydrophilic surface: 190.316
 
 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.