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KEYORGANICS-ZINC04025480

 MMsINC code: MMs02117538
Type: Neutral
Formula: C16H15FN3+
SMILES:   Fc1ccc(NCc2ccc(-n3cc[nH+]c3)cc2)cc1
InChI:   InChI=1/C16H14FN3/c17-14-3-5-15(6-4-14)19-11-13-1-7-16(8-2-13)20-10-9-18-12-20/h1-10,12,19H,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.315 g/mol  logS: -3.54192  SlogP: 3.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498211  Sterimol/B1: 2.21384  Sterimol/B2: 2.8791  Sterimol/B3: 4.36197
  Sterimol/B4: 4.58453  Sterimol/L: 17.9766 
 
 Surface and Volume Properties
  Accessible surface: 520.74  Positive charged surface: 353.062  Negative charged surface: 167.678  Volume: 266.25
  Hydrophobic surface: 391.421  Hydrophilic surface: 129.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02117539
KEYORGANICS-ZINC04025480