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AURORAFEINCHEMIE-ZINC06732122

 MMsINC code: MMs00480136
Type: Neutral
Formula: C15H15FN3+
SMILES:   Fc1cc2c([nH]c(-c3cccnc3)c2CC[NH3+])cc1
InChI:   InChI=1/C15H14FN3/c16-11-3-4-14-13(8-11)12(5-6-17)15(19-14)10-2-1-7-18-9-10/h1-4,7-9,19H,5-6,17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.304 g/mol  logS: -2.8088  SlogP: 2.15337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962824  Sterimol/B1: 2.45381  Sterimol/B2: 2.73856  Sterimol/B3: 4.49957
  Sterimol/B4: 7.50802  Sterimol/L: 13.8716 
 
 Surface and Volume Properties
  Accessible surface: 480.485  Positive charged surface: 329.776  Negative charged surface: 146.07  Volume: 251.5
  Hydrophobic surface: 360.818  Hydrophilic surface: 119.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00480137
AURORAFEINCHEMIE-ZINC06732122