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IBS-ZINC05324544

 MMsINC code: MMs01939450
Type: Neutral
Formula: C18H20F3N6+
SMILES:   FC(F)(F)c1nc2n(n1)C(N1CC[NH+](CC1)Cc1ccccc1)=CC(=N2)C
InChI:   InChI=1/C18H19F3N6/c1-13-11-15(27-17(22-13)23-16(24-27)18(19,20)21)26-9-7-25(8-10-26)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.394 g/mol  logS: -4.2948  SlogP: 2.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641394  Sterimol/B1: 3.11751  Sterimol/B2: 3.42704  Sterimol/B3: 3.68189
  Sterimol/B4: 8.06396  Sterimol/L: 16.6434 
 
 Surface and Volume Properties
  Accessible surface: 614.599  Positive charged surface: 362.824  Negative charged surface: 251.775  Volume: 339.25
  Hydrophobic surface: 407.173  Hydrophilic surface: 207.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01939451
IBS-ZINC05324544