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ENAMINE-ZINC00943953

 MMsINC code: MMs01236271
Type: Neutral
Formula: C22H15N8+
SMILES:   [nH+]1c2c([nH]c1-c1c3nc(C#N)c(nc3n(Cc3ccccc3)c1N)C#N)cccc2
InChI:   InChI=1/C22H14N8/c23-10-16-17(11-24)29-22-19(26-16)18(21-27-14-8-4-5-9-15(14)28-21)20(25)30(22)12-13-6-2-1-3-7-13/h1-9H,12,25H2,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.418 g/mol  logS: -6.61964  SlogP: 3.03397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929145  Sterimol/B1: 2.61401  Sterimol/B2: 3.1447  Sterimol/B3: 5.58635
  Sterimol/B4: 10.1707  Sterimol/L: 15.7423 
 
 Surface and Volume Properties
  Accessible surface: 653.837  Positive charged surface: 367.913  Negative charged surface: 285.924  Volume: 365.125
  Hydrophobic surface: 376.944  Hydrophilic surface: 276.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01236272
ENAMINE-ZINC00943953