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NCID-ZINC04974495

 MMsINC code: MMs02422518
Type: Neutral
Formula: C9H9BrN2O3
SMILES:   BrCCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9BrN2O3/c10-6-5-9(13)11-7-1-3-8(4-2-7)12(14)15/h1-4H,5-6H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.086 g/mol  logS: -3.35265  SlogP: 2.3183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0242852  Sterimol/B1: 2.36394  Sterimol/B2: 2.88875  Sterimol/B3: 3.28475
  Sterimol/B4: 4.807  Sterimol/L: 15.4414 
 
 Surface and Volume Properties
  Accessible surface: 435.618  Positive charged surface: 178.593  Negative charged surface: 257.025  Volume: 203.25
  Hydrophobic surface: 218.649  Hydrophilic surface: 216.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.