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PUBCHEM-ZINC02870703

MMsINC code: MMs02948525

Type: Neutral
Formula: C15H17N5S
SMILES:   S(Cc1ccccc1)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C15H17N5S/c1-3-12-10(2)17-14(16)18-13(12)20-15(19-20)21-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.402 g/mol  logS: -5.17807  SlogP: 3.22039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448582  Sterimol/B1: 2.5589  Sterimol/B2: 2.88671  Sterimol/B3: 4.47685
  Sterimol/B4: 8.18837  Sterimol/L: 17.7997 
 
 Surface and Volume Properties
  Accessible surface: 572.939  Positive charged surface: 345.303  Negative charged surface: 227.636  Volume: 290.625
  Hydrophobic surface: 367.605  Hydrophilic surface: 205.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.