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PUBCHEM-ZINC06831361

 MMsINC code: MMs03871105
Type: Neutral
Formula: C19H23N5OS
SMILES:   s1c2nc(nc(NCc3cccnc3)c2c(C)c1C)CN1CCOCC1
InChI:   InChI=1/C19H23N5OS/c1-13-14(2)26-19-17(13)18(21-11-15-4-3-5-20-10-15)22-16(23-19)12-24-6-8-25-9-7-24/h3-5,10H,6-9,11-12H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.493 g/mol  logS: -3.63876  SlogP: 3.68024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931048  Sterimol/B1: 3.53549  Sterimol/B2: 3.98629  Sterimol/B3: 5.16616
  Sterimol/B4: 7.6454  Sterimol/L: 15.872 
 
 Surface and Volume Properties
  Accessible surface: 646.901  Positive charged surface: 470.063  Negative charged surface: 171.458  Volume: 353
  Hydrophobic surface: 569.648  Hydrophilic surface: 77.253
 
 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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Ions/Tautomers related molecules


MMs03871106
PUBCHEM-ZINC06831361