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IFLAB-ZINC02455012

 MMsINC code: MMs01988907
Type: Neutral
Formula: C13H14FN2+
SMILES:   Fc1ccccc1C1[NH2+]CCn2c1ccc2
InChI:   InChI=1/C13H13FN2/c14-11-5-2-1-4-10(11)13-12-6-3-8-16(12)9-7-15-13/h1-6,8,13,15H,7,9H2/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.267 g/mol  logS: -1.80286  SlogP: 1.6555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1572  Sterimol/B1: 2.36319  Sterimol/B2: 4.10982  Sterimol/B3: 4.79945
  Sterimol/B4: 5.32798  Sterimol/L: 12.0478 
 
 Surface and Volume Properties
  Accessible surface: 419.031  Positive charged surface: 269.172  Negative charged surface: 149.859  Volume: 215.625
  Hydrophobic surface: 360.722  Hydrophilic surface: 58.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01988908
IFLAB-ZINC02455012