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PUBCHEM-ZINC00992921

 MMsINC code: MMs02751609
Type: Neutral
Formula: C17H11BrN2O3
SMILES:   Brc1c2c(nccc2)c(NC(=O)c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C17H11BrN2O3/c18-13-7-8-14(15-12(13)6-3-9-19-15)20-16(21)10-4-1-2-5-11(10)17(22)23/h1-9H,(H,20,21)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.19 g/mol  logS: -5.0032  SlogP: 3.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145581  Sterimol/B1: 2.48709  Sterimol/B2: 4.55655  Sterimol/B3: 5.40699
  Sterimol/B4: 7.18764  Sterimol/L: 15.2814 
 
 Surface and Volume Properties
  Accessible surface: 542.68  Positive charged surface: 272.169  Negative charged surface: 264.204  Volume: 294
  Hydrophobic surface: 416.849  Hydrophilic surface: 125.831
 
 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


MMs02751610
PUBCHEM-ZINC00992921