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PEAKDALE-ZINC01738493

 MMsINC code: MMs02614431
Type: Tautomer
Formula: C20H19N7
SMILES:   n1c(cc(nc1-c1ncccc1)NCCCn1ccnc1)-c1cccnc1
InChI:   InChI=1/C20H19N7/c1-2-8-23-17(6-1)20-25-18(16-5-3-7-21-14-16)13-19(26-20)24-9-4-11-27-12-10-22-15-27/h1-3,5-8,10,12-15H,4,9,11H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.421 g/mol  logS: -3.42316  SlogP: 3.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211741  Sterimol/B1: 2.53285  Sterimol/B2: 3.51085  Sterimol/B3: 3.70734
  Sterimol/B4: 12.2028  Sterimol/L: 18.3652 
 
 Surface and Volume Properties
  Accessible surface: 655.516  Positive charged surface: 476.354  Negative charged surface: 173.627  Volume: 348.5
  Hydrophobic surface: 533.141  Hydrophilic surface: 122.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02614430
PEAKDALE-ZINC01738493