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AURORAFEINCHEMIE-ZINC00057323

 MMsINC code: MMs00445668
Type: Neutral
Formula: C11H14FN2+
SMILES:   Fc1cc2c([nH]cc2CC([NH3+])C)cc1
InChI:   InChI=1/C11H13FN2/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11/h2-3,5-7,14H,4,13H2,1H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2961 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: 0.10386  Sterimol/B1: 3.00125  Sterimol/B2: 3.60707  Sterimol/B3: 4.17732
  Sterimol/B4: 4.83338  Sterimol/L: 12.1731 
 
 Surface and Volume Properties
  Accessible surface: 399.035  Positive charged surface: 262.517  Negative charged surface: 133.674  Volume: 195
  Hydrophobic surface: 285.094  Hydrophilic surface: 113.941
 
 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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Ions/Tautomers related molecules


MMs00445669
AURORAFEINCHEMIE-ZINC00057323