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CHEMBRIDGE-ZINC00055212

 MMsINC code: MMs00585086
Type: Neutral
Formula: C9H11N2+
SMILES:   [nH+]1c2c([nH]c1CC)cccc2
InChI:   InChI=1/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.201 g/mol  logS: -1.97425  SlogP: 1.54437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523381  Sterimol/B1: 2.08748  Sterimol/B2: 3.37306  Sterimol/B3: 4.01365
  Sterimol/B4: 4.01416  Sterimol/L: 11.7107 
 
 Surface and Volume Properties
  Accessible surface: 356.867  Positive charged surface: 244.534  Negative charged surface: 112.332  Volume: 156.75
  Hydrophobic surface: 264.153  Hydrophilic surface: 92.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00585087
CHEMBRIDGE-ZINC00055212