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PUBCHEM-ZINC05930697

 MMsINC code: MMs03449319
Type: Neutral
Formula: C20H17N7
SMILES:   n1c(Nc2c(cc(cc2C)C#N)C)cc(nc1Nc1ccc(cc1)C#N)N
InChI:   InChI=1/C20H17N7/c1-12-7-15(11-22)8-13(2)19(12)26-18-9-17(23)25-20(27-18)24-16-5-3-14(10-21)4-6-16/h3-9H,1-2H3,(H4,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.405 g/mol  logS: -5.49632  SlogP: 3.90621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801093  Sterimol/B1: 2.33823  Sterimol/B2: 2.59458  Sterimol/B3: 5.38981
  Sterimol/B4: 6.39878  Sterimol/L: 20.3079 
 
 Surface and Volume Properties
  Accessible surface: 632.915  Positive charged surface: 374.152  Negative charged surface: 258.763  Volume: 342.75
  Hydrophobic surface: 336.854  Hydrophilic surface: 296.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.