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ENAMINE-ZINC03212044

 MMsINC code: MMs01308009
Type: Neutral
Formula: C19H20F3N4+
SMILES:   FC(F)(F)c1c2c([nH+]c(N3CCCCC3)c1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C19H19F3N4/c1-13-17-15(19(20,21)22)12-16(25-10-6-3-7-11-25)23-18(17)26(24-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.391 g/mol  logS: -5.70276  SlogP: 4.46862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709156  Sterimol/B1: 2.46562  Sterimol/B2: 3.28652  Sterimol/B3: 3.69852
  Sterimol/B4: 9.76816  Sterimol/L: 14.5977 
 
 Surface and Volume Properties
  Accessible surface: 584.517  Positive charged surface: 344.641  Negative charged surface: 235.135  Volume: 330.875
  Hydrophobic surface: 472.471  Hydrophilic surface: 112.046
 
 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


MMs01308010
ENAMINE-ZINC03212044