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CHEMBLOCK-ZINC03896536

 MMsINC code: MMs00540811
Type: Neutral
Formula: C20H16N5+
SMILES:   [nH+]1c2n(C=CN=C2)c(Nc2ccccc2)c1-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H15N5/c1-2-6-14(7-3-1)23-20-19(24-18-13-21-10-11-25(18)20)16-12-22-17-9-5-4-8-15(16)17/h1-13,22-23H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.383 g/mol  logS: -4.59624  SlogP: 4.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127872  Sterimol/B1: 2.83602  Sterimol/B2: 3.01416  Sterimol/B3: 5.23782
  Sterimol/B4: 8.30334  Sterimol/L: 15.2243 
 
 Surface and Volume Properties
  Accessible surface: 574.37  Positive charged surface: 371.581  Negative charged surface: 197.486  Volume: 320
  Hydrophobic surface: 438.576  Hydrophilic surface: 135.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00540812
CHEMBLOCK-ZINC03896536