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NCID-ZINC00401952

 MMsINC code: MMs02216518
Type: Neutral
Formula: C10H11N2+
SMILES:   [nH+]1c2c([nH]c1\C=C\C)cccc2
InChI:   InChI=1/C10H10N2/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h2-7H,1H3,(H,11,12)/p+1/b5-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.212 g/mol  logS: -2.4122  SlogP: 2.0151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00707643  Sterimol/B1: 2.37186  Sterimol/B2: 2.37243  Sterimol/B3: 3.95253
  Sterimol/B4: 4.03464  Sterimol/L: 12.8122 
 
 Surface and Volume Properties
  Accessible surface: 379.982  Positive charged surface: 240.397  Negative charged surface: 139.585  Volume: 171.875
  Hydrophobic surface: 292.394  Hydrophilic surface: 87.588
 
 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


MMs02216519
NCID-ZINC00401952