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IBS-ZINC00155913

 MMsINC code: MMs01730938
Type: Neutral
Formula: C11H13N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.239 g/mol  logS: -1.72768  SlogP: 1.05377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402791  Sterimol/B1: 2.61628  Sterimol/B2: 2.87496  Sterimol/B3: 2.95522
  Sterimol/B4: 5.12023  Sterimol/L: 11.6875 
 
 Surface and Volume Properties
  Accessible surface: 372.715  Positive charged surface: 278.874  Negative charged surface: 88.4604  Volume: 180.375
  Hydrophobic surface: 286.977  Hydrophilic surface: 85.738
 
 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


MMs01730939
IBS-ZINC00155913