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ALFAAESAR-ZINC01847470

 MMsINC code: MMs00022234
Type: Neutral
Formula: C7H2ClF3N2O4
SMILES:   Clc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.55 g/mol  logS: -4.75618  SlogP: 3.4867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338599  Sterimol/B1: 2.6371  Sterimol/B2: 2.63903  Sterimol/B3: 3.80586
  Sterimol/B4: 6.74615  Sterimol/L: 9.80905 
 
 Surface and Volume Properties
  Accessible surface: 368.518  Positive charged surface: 55.8713  Negative charged surface: 312.647  Volume: 170.625
  Hydrophobic surface: 118.912  Hydrophilic surface: 249.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.