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PEAKDALE-ZINC01738520

 MMsINC code: MMs02614439
Type: Tautomer
Formula: C20H19N7
SMILES:   n1c(cc(nc1-c1cccnc1)NCCCn1ccnc1)-c1cccnc1
InChI:   InChI=1/C20H19N7/c1-4-16(13-21-6-1)18-12-19(24-8-3-10-27-11-9-23-15-27)26-20(25-18)17-5-2-7-22-14-17/h1-2,4-7,9,11-15H,3,8,10H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.421 g/mol  logS: -3.45436  SlogP: 3.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215829  Sterimol/B1: 3.46052  Sterimol/B2: 3.50098  Sterimol/B3: 3.75771
  Sterimol/B4: 11.2334  Sterimol/L: 17.7881 
 
 Surface and Volume Properties
  Accessible surface: 647.329  Positive charged surface: 473.186  Negative charged surface: 163.072  Volume: 348.875
  Hydrophobic surface: 522.761  Hydrophilic surface: 124.568
 
 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:


MMs02614438
PEAKDALE-ZINC01738520