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PUBCHEM-ZINC05764198

 MMsINC code: MMs03377673
Type: Ionized
Formula: C13H13IN+
SMILES:   Ic1ccc(cc1)-c1ccccc1C[NH3+]
InChI:   InChI=1/C13H12IN/c14-12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-15/h1-8H,9,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.158 g/mol  logS: -4.44331  SlogP: 2.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181824  Sterimol/B1: 3.58521  Sterimol/B2: 3.61158  Sterimol/B3: 3.6626
  Sterimol/B4: 5.60941  Sterimol/L: 14.0798 
 
 Surface and Volume Properties
  Accessible surface: 453.665  Positive charged surface: 241.353  Negative charged surface: 211.215  Volume: 236.625
  Hydrophobic surface: 387.357  Hydrophilic surface: 66.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03377672
PUBCHEM-ZINC05764198