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ENAMINE-ZINC03241501

 MMsINC code: MMs01325035
Type: Neutral
Formula: C19H20F3N4+
SMILES:   FC(F)(F)c1c2c([nH+]c(NC3CCCC3)c1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C19H19F3N4/c1-12-17-15(19(20,21)22)11-16(23-13-7-5-6-8-13)24-18(17)26(25-12)14-9-3-2-4-10-14/h2-4,9-11,13H,5-8H2,1H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.391 g/mol  logS: -5.77358  SlogP: 4.83282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521541  Sterimol/B1: 2.6456  Sterimol/B2: 3.36548  Sterimol/B3: 3.62275
  Sterimol/B4: 9.87349  Sterimol/L: 15.1008 
 
 Surface and Volume Properties
  Accessible surface: 594.592  Positive charged surface: 339.681  Negative charged surface: 250.229  Volume: 328.25
  Hydrophobic surface: 474.464  Hydrophilic surface: 120.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01325036
ENAMINE-ZINC03241501