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OTAVA-ZINC05510857

 MMsINC code: MMs02598938
Type: Ionized
Formula: C17H9BrN2O4-2
SMILES:   Brc1ccc(Nc2c3cc(ccc3ncc2C(=O)[O-])C(=O)[O-])cc1
InChI:   InChI=1/C17H11BrN2O4/c18-10-2-4-11(5-3-10)20-15-12-7-9(16(21)22)1-6-14(12)19-8-13(15)17(23)24/h1-8H,(H,19,20)(H,21,22)(H,23,24)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.173 g/mol  logS: -5.14383  SlogP: 1.4679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847554  Sterimol/B1: 2.29134  Sterimol/B2: 4.32881  Sterimol/B3: 5.50535
  Sterimol/B4: 7.72567  Sterimol/L: 13.8697 
 
 Surface and Volume Properties
  Accessible surface: 534.104  Positive charged surface: 209.728  Negative charged surface: 321.025  Volume: 297.875
  Hydrophobic surface: 348.852  Hydrophilic surface: 185.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02598937
OTAVA-ZINC05510857