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ASINEX-ZINC03881074

 MMsINC code: MMs00291571
Type: Neutral
Formula: C14H13N2+
SMILES:   [nH+]1c2c([nH]c1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C14H12N2/c1-10-5-4-6-11(9-10)14-15-12-7-2-3-8-13(12)16-14/h2-9H,1H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.272 g/mol  logS: -4.93977  SlogP: 2.95742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226785  Sterimol/B1: 2.2176  Sterimol/B2: 2.46183  Sterimol/B3: 2.98415
  Sterimol/B4: 5.92876  Sterimol/L: 14.053 
 
 Surface and Volume Properties
  Accessible surface: 437.499  Positive charged surface: 269.018  Negative charged surface: 168.481  Volume: 219.875
  Hydrophobic surface: 375.399  Hydrophilic surface: 62.1
 
 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


MMs00291572
ASINEX-ZINC03881074