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KEYORGANICS-ZINC01390329

 MMsINC code: MMs02099233
Type: Neutral
Formula: C22H16N5+
SMILES:   [nH+]1c2c(n(c1)-c1ccc(cc1)-c1nc(ncc1)-c1ncccc1)cccc2
InChI:   InChI=1/C22H15N5/c1-2-7-21-19(5-1)25-15-27(21)17-10-8-16(9-11-17)18-12-14-24-22(26-18)20-6-3-4-13-23-20/h1-15H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.405 g/mol  logS: -6.19242  SlogP: 3.9636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048436  Sterimol/B1: 2.87416  Sterimol/B2: 4.9722  Sterimol/B3: 5.16826
  Sterimol/B4: 5.46202  Sterimol/L: 19.3632 
 
 Surface and Volume Properties
  Accessible surface: 619.745  Positive charged surface: 403.512  Negative charged surface: 211.926  Volume: 342
  Hydrophobic surface: 507.497  Hydrophilic surface: 112.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02099234
KEYORGANICS-ZINC01390329