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ASINEX-ZINC04966218

 MMsINC code: MMs00415066
Type: Neutral
Formula: C18H21FN5+
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C3C(CCC3)=C2NCCC[NH3+])c1
InChI:   InChI=1/C18H20FN5/c19-13-7-5-12(6-8-13)16-11-17-22-15-4-1-3-14(15)18(24(17)23-16)21-10-2-9-20/h5-8,11,21H,1-4,9-10,20H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.399 g/mol  logS: -3.70788  SlogP: 2.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230432  Sterimol/B1: 2.67779  Sterimol/B2: 2.92524  Sterimol/B3: 3.32031
  Sterimol/B4: 10.157  Sterimol/L: 16.0672 
 
 Surface and Volume Properties
  Accessible surface: 594.458  Positive charged surface: 408.794  Negative charged surface: 185.665  Volume: 317.75
  Hydrophobic surface: 469.547  Hydrophilic surface: 124.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00415067
ASINEX-ZINC04966218