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OTAVA-ZINC00943966

 MMsINC code: MMs02556996
Type: Neutral
Formula: C26H19N8+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(=Nc1n(c3nc(C#N)c(nc3c1-2)C#N)CCc1cccc
c1)CC
InChI:   InChI=1/C26H18N8/c1-2-21-32-24-22(25-30-17-10-6-7-11-20(17)34(21)25)23-26(31-19(15-28)18(14-27)29-23)33(24)13-12-16-8-4-3-5-9-16/h3-11H,2,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.494 g/mol  logS: -7.72381  SlogP: 4.42124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020581  Sterimol/B1: 2.10741  Sterimol/B2: 2.55697  Sterimol/B3: 3.58397
  Sterimol/B4: 12.6228  Sterimol/L: 18.556 
 
 Surface and Volume Properties
  Accessible surface: 722.902  Positive charged surface: 416.779  Negative charged surface: 306.123  Volume: 419.25
  Hydrophobic surface: 468.828  Hydrophilic surface: 254.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02556997
OTAVA-ZINC00943966