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CHEMBLOCK-ZINC04689253

 MMsINC code: MMs00569273
Type: Neutral
Formula: C8H9BrFN3O3
SMILES:   Brc1c(N)c([N+](=O)[O-])cc(F)c1NCCO
InChI:   InChI=1/C8H9BrFN3O3/c9-6-7(11)5(13(15)16)3-4(10)8(6)12-1-2-14/h3,12,14H,1-2,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.08 g/mol  logS: -2.87528  SlogP: 1.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394427  Sterimol/B1: 2.49736  Sterimol/B2: 2.66315  Sterimol/B3: 3.06471
  Sterimol/B4: 6.54248  Sterimol/L: 12.9125 
 
 Surface and Volume Properties
  Accessible surface: 415.255  Positive charged surface: 206.884  Negative charged surface: 208.371  Volume: 204.5
  Hydrophobic surface: 233.34  Hydrophilic surface: 181.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.