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ASINEX-ZINC04966747

 MMsINC code: MMs00415557
Type: Neutral
Formula: C18H23F3N7+
SMILES:   FC(F)(F)c1nc(NCC[NH+](CC)CC)c2nnn(c2n1)Cc1ccccc1
InChI:   InChI=1/C18H22F3N7/c1-3-27(4-2)11-10-22-15-14-16(24-17(23-15)18(19,20)21)28(26-25-14)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.425 g/mol  logS: -4.00994  SlogP: 2.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747926  Sterimol/B1: 2.88131  Sterimol/B2: 4.74892  Sterimol/B3: 5.49092
  Sterimol/B4: 5.79634  Sterimol/L: 17.8662 
 
 Surface and Volume Properties
  Accessible surface: 672.909  Positive charged surface: 400.668  Negative charged surface: 272.24  Volume: 359.375
  Hydrophobic surface: 398.785  Hydrophilic surface: 274.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00415558
ASINEX-ZINC04966747