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CHEMBRIDGE-ZINC00186781

 MMsINC code: MMs00594051
Type: Neutral
Formula: C13H7F3N4O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(-n2nnc3c2cccc3)cc1
InChI:   InChI=1/C13H7F3N4O2/c14-13(15,16)8-5-6-11(12(7-8)20(21)22)19-10-4-2-1-3-9(10)17-18-19/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.219 g/mol  logS: -4.72131  SlogP: 3.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109791  Sterimol/B1: 2.84264  Sterimol/B2: 2.90719  Sterimol/B3: 4.40075
  Sterimol/B4: 5.66421  Sterimol/L: 13.8651 
 
 Surface and Volume Properties
  Accessible surface: 463.73  Positive charged surface: 145.751  Negative charged surface: 317.979  Volume: 236.75
  Hydrophobic surface: 244.292  Hydrophilic surface: 219.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.