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NCID-ZINC01721161

 MMsINC code: MMs02346025
Type: Tautomer
Formula: C13H21N5S
SMILES:   S(CCN(C(C)C)C(C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H21N5S/c1-9(2)18(10(3)4)5-6-19-13-11-12(15-7-14-11)16-8-17-13/h7-10H,5-6H2,1-4H3,(H,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.412 g/mol  logS: -4.01133  SlogP: 2.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767688  Sterimol/B1: 2.46911  Sterimol/B2: 3.80607  Sterimol/B3: 4.17104
  Sterimol/B4: 5.99665  Sterimol/L: 15.5119 
 
 Surface and Volume Properties
  Accessible surface: 512.641  Positive charged surface: 376.162  Negative charged surface: 136.479  Volume: 272.625
  Hydrophobic surface: 299.906  Hydrophilic surface: 212.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02346023
NCID-ZINC01721161