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IFLAB-ZINC04354623

 MMsINC code: MMs02046040
Type: Neutral
Formula: C17H20FN6+
SMILES:   Fc1ccc(-n2ncc3c2ncnc3N2CC[NH+](CC2)CC)cc1
InChI:   InChI=1/C17H19FN6/c1-2-22-7-9-23(10-8-22)16-15-11-21-24(17(15)20-12-19-16)14-5-3-13(18)4-6-14/h3-6,11-12H,2,7-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -3.93603  SlogP: 0.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281523  Sterimol/B1: 2.82107  Sterimol/B2: 3.26643  Sterimol/B3: 3.6015
  Sterimol/B4: 6.88452  Sterimol/L: 18.5473 
 
 Surface and Volume Properties
  Accessible surface: 567.594  Positive charged surface: 405.872  Negative charged surface: 157.438  Volume: 313.875
  Hydrophobic surface: 447.96  Hydrophilic surface: 119.634
 
 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


MMs02046041
IFLAB-ZINC04354623