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PEAKDALE-ZINC01497357

 MMsINC code: MMs02610349
Type: Neutral
Formula: C13H7BrN2O3
SMILES:   Brc1cnc(Oc2cc3OC(=O)C=Cc3cc2)nc1
InChI:   InChI=1/C13H7BrN2O3/c14-9-6-15-13(16-7-9)18-10-3-1-8-2-4-12(17)19-11(8)5-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.114 g/mol  logS: -5.1487  SlogP: 2.9636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701793  Sterimol/B1: 2.64034  Sterimol/B2: 3.19308  Sterimol/B3: 3.51874
  Sterimol/B4: 6.45485  Sterimol/L: 14.8187 
 
 Surface and Volume Properties
  Accessible surface: 476.866  Positive charged surface: 230.149  Negative charged surface: 246.717  Volume: 240.5
  Hydrophobic surface: 380.51  Hydrophilic surface: 96.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.