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NCID-ZINC01669586

 MMsINC code: MMs02305650
Type: Neutral
Formula: C7H9N5S
SMILES:   S(C)c1nc(nc2n(cnc12)C)N
InChI:   InChI=1/C7H9N5S/c1-12-3-9-4-5(12)10-7(8)11-6(4)13-2/h3H,1-2H3,(H2,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.58114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -3.02123  SlogP: 1.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190398  Sterimol/B1: 2.37317  Sterimol/B2: 2.51351  Sterimol/B3: 4.50286
  Sterimol/B4: 4.60729  Sterimol/L: 12.0927 
 
 Surface and Volume Properties
  Accessible surface: 385.066  Positive charged surface: 283.549  Negative charged surface: 101.518  Volume: 174.875
  Hydrophobic surface: 218.468  Hydrophilic surface: 166.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.