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ASINEX-ZINC04457912

 MMsINC code: MMs00338738
Type: Neutral
Formula: C20H16N5+
SMILES:   [nH+]1c2cc(ccc2[nH]c1/C(=C\c1c[nH]nc1-c1ccccc1)/C#N)C
InChI:   InChI=1/C20H15N5/c1-13-7-8-17-18(9-13)24-20(23-17)15(11-21)10-16-12-22-25-19(16)14-5-3-2-4-6-14/h2-10,12H,1H3,(H,22,25)(H,23,24)/p+1/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.383 g/mol  logS: -5.55139  SlogP: 3.7447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661754  Sterimol/B1: 2.50246  Sterimol/B2: 4.05275  Sterimol/B3: 4.73174
  Sterimol/B4: 8.08249  Sterimol/L: 15.5836 
 
 Surface and Volume Properties
  Accessible surface: 601.271  Positive charged surface: 348.728  Negative charged surface: 252.543  Volume: 322.5
  Hydrophobic surface: 399.246  Hydrophilic surface: 202.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00338739
ASINEX-ZINC04457912