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APOLLO-ZINC00066240

 MMsINC code: MMs00042301
Type: Neutral
Formula: C12H11F3N2
SMILES:   FC(F)(F)c1cc(ccc1)/C(=C/N(C)C)/C#N
InChI:   InChI=1/C12H11F3N2/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)12(13,14)15/h3-6,8H,1-2H3/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.228 g/mol  logS: -2.97241  SlogP: 3.44298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975153  Sterimol/B1: 3.16334  Sterimol/B2: 3.17171  Sterimol/B3: 4.17516
  Sterimol/B4: 5.3318  Sterimol/L: 13.1159 
 
 Surface and Volume Properties
  Accessible surface: 438.287  Positive charged surface: 231.255  Negative charged surface: 207.032  Volume: 212.75
  Hydrophobic surface: 285.036  Hydrophilic surface: 153.251
 
 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.