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ASINEX-ZINC00244939

 MMsINC code: MMs00098264
Type: Neutral
Formula: C20H18N6+2
SMILES:   [nH+]1c2cc(N)ccc2[nH]c1-c1ccccc1-c1[nH+]c2cc(N)ccc2[nH]1
InChI:   InChI=1/C20H16N6/c21-11-5-7-15-17(9-11)25-19(23-15)13-3-1-2-4-14(13)20-24-16-8-6-12(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.406 g/mol  logS: -6.98858  SlogP: 2.7758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162927  Sterimol/B1: 3.54877  Sterimol/B2: 4.42127  Sterimol/B3: 5.21192
  Sterimol/B4: 6.88863  Sterimol/L: 13.4756 
 
 Surface and Volume Properties
  Accessible surface: 589.859  Positive charged surface: 406.043  Negative charged surface: 183.815  Volume: 330.25
  Hydrophobic surface: 370.824  Hydrophilic surface: 219.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00098265
ASINEX-ZINC00244939