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PUBCHEM-ZINC05763234

 MMsINC code: MMs03376522
Type: Ionized
Formula: C14H13N2+
SMILES:   [NH3+]Cc1cc(ccc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C14H12N2/c15-9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-16/h1-8H,9,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.272 g/mol  logS: -3.80272  SlogP: 2.23358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11646  Sterimol/B1: 2.47904  Sterimol/B2: 2.71131  Sterimol/B3: 4.49313
  Sterimol/B4: 6.87127  Sterimol/L: 12.6036 
 
 Surface and Volume Properties
  Accessible surface: 453.743  Positive charged surface: 287.003  Negative charged surface: 163.176  Volume: 225
  Hydrophobic surface: 294.676  Hydrophilic surface: 159.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03376521
PUBCHEM-ZINC05763234