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PUBCHEM-ZINC02015326

 MMsINC code: MMs02851689
Type: Ionized
Formula: C11H14FN2+
SMILES:   Fc1c2c([nH]cc2CC([NH3+])C)ccc1
InChI:   InChI=1/C11H13FN2/c1-7(13)5-8-6-14-10-4-2-3-9(12)11(8)10/h2-4,6-7,14H,5,13H2,1H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.245 g/mol  logS: -1.99897  SlogP: 1.47987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841832  Sterimol/B1: 2.96092  Sterimol/B2: 3.05645  Sterimol/B3: 4.19356
  Sterimol/B4: 4.89017  Sterimol/L: 11.9155 
 
 Surface and Volume Properties
  Accessible surface: 389.718  Positive charged surface: 264.314  Negative charged surface: 122.527  Volume: 194.5
  Hydrophobic surface: 280.853  Hydrophilic surface: 108.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02851688
PUBCHEM-ZINC02015326