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ASINEX-ZINC04535388

 MMsINC code: MMs00349145
Type: Neutral
Formula: C15H13N4+
SMILES:   [nH+]1c2c([nH]c1/C(=C\c1[nH]ccc1)/C#N)cc(cc2)C
InChI:   InChI=1/C15H12N4/c1-10-4-5-13-14(7-10)19-15(18-13)11(9-16)8-12-3-2-6-17-12/h2-8,17H,1H3,(H,18,19)/p+1/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.297 g/mol  logS: -3.31631  SlogP: 2.6827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240459  Sterimol/B1: 2.97501  Sterimol/B2: 3.04729  Sterimol/B3: 4.35982
  Sterimol/B4: 4.84128  Sterimol/L: 16.5304 
 
 Surface and Volume Properties
  Accessible surface: 499.173  Positive charged surface: 286.431  Negative charged surface: 212.742  Volume: 249.5
  Hydrophobic surface: 334.376  Hydrophilic surface: 164.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00349146
ASINEX-ZINC04535388