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AURORAFEINCHEMIE-ZINC02552392

 MMsINC code: MMs00454631
Type: Neutral
Formula: C7H11N2+
SMILES:   [N+](=Cc1cc[nH]c1)(C)C
InChI:   InChI=1/C7H10N2/c1-9(2)6-7-3-4-8-5-7/h3-6H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.179 g/mol  logS: 0.2014  SlogP: 0.7057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310766  Sterimol/B1: 2.04869  Sterimol/B2: 2.35202  Sterimol/B3: 2.6632
  Sterimol/B4: 5.1894  Sterimol/L: 10.3075 
 
 Surface and Volume Properties
  Accessible surface: 316.843  Positive charged surface: 246.374  Negative charged surface: 70.4696  Volume: 136.5
  Hydrophobic surface: 220.591  Hydrophilic surface: 96.252
 
 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.