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CHEMDIV-ZINC00213174

 MMsINC code: MMs00841126
Type: Neutral
Formula: C16H18F3N4+
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccccc1)N1CC[NH+](CC1)C
InChI:   InChI=1/C16H17F3N4/c1-22-7-9-23(10-8-22)15-20-13(12-5-3-2-4-6-12)11-14(21-15)16(17,18)19/h2-6,11H,7-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.342 g/mol  logS: -4.44388  SlogP: 1.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394341  Sterimol/B1: 2.85835  Sterimol/B2: 3.50736  Sterimol/B3: 3.88318
  Sterimol/B4: 7.74072  Sterimol/L: 15.6334 
 
 Surface and Volume Properties
  Accessible surface: 558.279  Positive charged surface: 351.329  Negative charged surface: 201.955  Volume: 291.375
  Hydrophobic surface: 375.177  Hydrophilic surface: 183.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00841127
CHEMDIV-ZINC00213174