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PUBCHEM-ZINC05939259

 MMsINC code: MMs03453351
Type: Neutral
Formula: C12H11IN+
SMILES:   [I+](c1ccc(N)cc1)c1ccccc1
InChI:   InChI=1/C12H13IN/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9H,13-14H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.131 g/mol  logS: -3.79076  SlogP: -0.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10962  Sterimol/B1: 2.79955  Sterimol/B2: 3.57572  Sterimol/B3: 3.7133
  Sterimol/B4: 6.10312  Sterimol/L: 12.356 
 
 Surface and Volume Properties
  Accessible surface: 430.489  Positive charged surface: 256.12  Negative charged surface: 174.369  Volume: 219.25
  Hydrophobic surface: 294.852  Hydrophilic surface: 135.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.