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KEYORGANICS-ZINC01390329

 MMsINC code: MMs02099234
Type: Tautomer
Formula: C22H15N5
SMILES:   n1c(ccnc1-c1ncccc1)-c1ccc(-n2c3c(nc2)cccc3)cc1
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.397 g/mol  logS: -6.21681  SlogP: 4.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279799  Sterimol/B1: 2.57689  Sterimol/B2: 4.62605  Sterimol/B3: 4.98032
  Sterimol/B4: 5.37221  Sterimol/L: 19.589 
 
 Surface and Volume Properties
  Accessible surface: 610.134  Positive charged surface: 367.915  Negative charged surface: 237.382  Volume: 337.625
  Hydrophobic surface: 538.749  Hydrophilic surface: 71.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs02099233
KEYORGANICS-ZINC01390329