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PUBCHEM-ZINC05450669

 MMsINC code: MMs03273190
Type: Neutral
Formula: C17H10BrN3O3
SMILES:   BrC=1C=CC2=NC(=O)C(=C2C=1)C=1C(=O)NN(C=1O)c1ccccc1
InChI:   InChI=1/C17H10BrN3O3/c18-9-6-7-12-11(8-9)13(15(22)19-12)14-16(23)20-21(17(14)24)10-4-2-1-3-5-10/h1-8,24H,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.189 g/mol  logS: -5.56096  SlogP: 2.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495531  Sterimol/B1: 2.72233  Sterimol/B2: 3.95233  Sterimol/B3: 4.70521
  Sterimol/B4: 6.21689  Sterimol/L: 15.4495 
 
 Surface and Volume Properties
  Accessible surface: 554.617  Positive charged surface: 236.16  Negative charged surface: 318.457  Volume: 301.375
  Hydrophobic surface: 375.254  Hydrophilic surface: 179.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.