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PUBCHEM-ZINC02548121

 MMsINC code: MMs02899053
Type: Neutral
Formula: C17H22F3N3
SMILES:   FC(F)(F)c1nc(NC(CC(C)(C)C)(C)C)c2c(n1)cccc2
InChI:   InChI=1/C17H22F3N3/c1-15(2,3)10-16(4,5)23-13-11-8-6-7-9-12(11)21-14(22-13)17(18,19)20/h6-9H,10H2,1-5H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.378 g/mol  logS: -5.85957  SlogP: 5.5868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137903  Sterimol/B1: 3.77495  Sterimol/B2: 3.82886  Sterimol/B3: 4.0326
  Sterimol/B4: 7.12322  Sterimol/L: 13.1212 
 
 Surface and Volume Properties
  Accessible surface: 523.04  Positive charged surface: 268.241  Negative charged surface: 250.268  Volume: 299.75
  Hydrophobic surface: 321.23  Hydrophilic surface: 201.81
 
 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.