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CHEMBRIDGE-ZINC00468782

 MMsINC code: MMs00625984
Type: Neutral
Formula: C16H12F3N3
SMILES:   FC(F)(F)c1cc(Nc2nnc(c3c2cccc3)C)ccc1
InChI:   InChI=1/C16H12F3N3/c1-10-13-7-2-3-8-14(13)15(22-21-10)20-12-6-4-5-11(9-12)16(17,18)19/h2-9H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.287 g/mol  logS: -5.29896  SlogP: 5.01212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390246  Sterimol/B1: 2.41134  Sterimol/B2: 2.52376  Sterimol/B3: 4.21972
  Sterimol/B4: 7.48976  Sterimol/L: 14.1266 
 
 Surface and Volume Properties
  Accessible surface: 499.726  Positive charged surface: 218.761  Negative charged surface: 270.733  Volume: 260.625
  Hydrophobic surface: 357.853  Hydrophilic surface: 141.873
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.