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OTAVA-ZINC00943966

 MMsINC code: MMs02556997
Type: Tautomer
Formula: C26H18N8
SMILES:   n12c(nc3c1cccc3)-c1c3nc(C#N)c(nc3n(c1N=C2CC)CCc1ccccc1)C#N
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.486 g/mol  logS: -7.7482  SlogP: 5.00214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180454  Sterimol/B1: 2.41816  Sterimol/B2: 2.54863  Sterimol/B3: 3.28537
  Sterimol/B4: 12.8273  Sterimol/L: 18.4944 
 
 Surface and Volume Properties
  Accessible surface: 719.569  Positive charged surface: 391.228  Negative charged surface: 328.341  Volume: 417.875
  Hydrophobic surface: 481.614  Hydrophilic surface: 237.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02556996
OTAVA-ZINC00943966