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KEYORGANICS-ZINC04050741

 MMsINC code: MMs02119000
Type: Neutral
Formula: C10H9F3N2O
SMILES:   FC(F)(F)C(=O)\C=C(\Nc1ncccc1)/C
InChI:   InChI=1/C10H9F3N2O/c1-7(6-8(16)10(11,12)13)15-9-4-2-3-5-14-9/h2-6H,1H3,(H,14,15)/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.189 g/mol  logS: -2.22753  SlogP: 2.9486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119662  Sterimol/B1: 2.03487  Sterimol/B2: 2.4452  Sterimol/B3: 4.04847
  Sterimol/B4: 6.32521  Sterimol/L: 12.5524 
 
 Surface and Volume Properties
  Accessible surface: 407.317  Positive charged surface: 193.874  Negative charged surface: 213.443  Volume: 189.75
  Hydrophobic surface: 235.333  Hydrophilic surface: 171.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02119001
KEYORGANICS-ZINC04050741