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MAYBRIDGE-ZINC03132544

 MMsINC code: MMs02161297
Type: Neutral
Formula: C10H5F3N2O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(cc1)\C=C\C#N
InChI:   InChI=1/C10H5F3N2O2/c11-10(12,13)8-4-3-7(2-1-5-14)9(6-8)15(16)17/h1-4,6H/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.156 g/mol  logS: -4.08841  SlogP: 3.46188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237265  Sterimol/B1: 2.44796  Sterimol/B2: 2.46698  Sterimol/B3: 2.82373
  Sterimol/B4: 6.62155  Sterimol/L: 13.0772 
 
 Surface and Volume Properties
  Accessible surface: 402.269  Positive charged surface: 112.277  Negative charged surface: 289.993  Volume: 187
  Hydrophobic surface: 139.05  Hydrophilic surface: 263.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.