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ALFAAESAR-ZINC02507896

 MMsINC code: MMs00023214
Type: Neutral
Formula: C9H5F3N2O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(cc1)CC#N
InChI:   InChI=1/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.145 g/mol  logS: -3.64406  SlogP: 2.99115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088999  Sterimol/B1: 2.37407  Sterimol/B2: 2.64436  Sterimol/B3: 3.98464
  Sterimol/B4: 6.22608  Sterimol/L: 10.889 
 
 Surface and Volume Properties
  Accessible surface: 377.505  Positive charged surface: 118.998  Negative charged surface: 258.507  Volume: 173.25
  Hydrophobic surface: 137.578  Hydrophilic surface: 239.927
 
 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.