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PUBCHEM-ZINC01704410

 MMsINC code: MMs02818911
Type: Neutral
Formula: C16H19N5OS
SMILES:   S=C1N=CNc2n(cnc12)-c1cc(CN(CC)CC)c(O)cc1
InChI:   InChI=1/C16H19N5OS/c1-3-20(4-2)8-11-7-12(5-6-13(11)22)21-10-19-14-15(21)17-9-18-16(14)23/h5-7,9-10,22H,3-4,8H2,1-2H3,(H,17,18,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.428 g/mol  logS: -4.2912  SlogP: 2.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513088  Sterimol/B1: 2.49173  Sterimol/B2: 3.69321  Sterimol/B3: 5.00266
  Sterimol/B4: 5.1653  Sterimol/L: 17.2098 
 
 Surface and Volume Properties
  Accessible surface: 563.881  Positive charged surface: 355.016  Negative charged surface: 208.865  Volume: 311.75
  Hydrophobic surface: 322.913  Hydrophilic surface: 240.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02818912
PUBCHEM-ZINC01704410