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ASINEX-ZINC00809925

 MMsINC code: MMs00174764
Type: Neutral
Formula: C14H13N2+
SMILES:   [nH+]1cc2n(C=CC=C2)c1-c1ccc(cc1)C
InChI:   InChI=1/C14H12N2/c1-11-5-7-12(8-6-11)14-15-10-13-4-2-3-9-16(13)14/h2-10H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.272 g/mol  logS: -4.07201  SlogP: 2.77512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554637  Sterimol/B1: 2.95569  Sterimol/B2: 3.18419  Sterimol/B3: 3.97708
  Sterimol/B4: 4.89247  Sterimol/L: 13.6154 
 
 Surface and Volume Properties
  Accessible surface: 433.017  Positive charged surface: 298.469  Negative charged surface: 134.548  Volume: 222.75
  Hydrophobic surface: 358.82  Hydrophilic surface: 74.197
 
 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


MMs00174765
ASINEX-ZINC00809925