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ASINEX-ZINC00275097

 MMsINC code: MMs00105724
Type: Tautomer
Formula: C9H6F3NO2
SMILES:   FC(F)(F)/C(/O)=C\C(=O)c1ccncc1
InChI:   InChI=1/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6/h1-5,15H/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.146 g/mol  logS: -1.69454  SlogP: 2.6884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182688  Sterimol/B1: 2.46742  Sterimol/B2: 2.49636  Sterimol/B3: 2.73802
  Sterimol/B4: 5.00325  Sterimol/L: 11.6497 
 
 Surface and Volume Properties
  Accessible surface: 363.988  Positive charged surface: 175.105  Negative charged surface: 188.883  Volume: 166.75
  Hydrophobic surface: 195.522  Hydrophilic surface: 168.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00105721
ASINEX-ZINC00275097