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NCID-ZINC04430594

 MMsINC code: MMs02388287
Type: Neutral
Formula: C7H8N6OS
SMILES:   S(CC(=O)N)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C7H8N6OS/c8-3(14)1-15-6-4-5(11-2-10-4)12-7(9)13-6/h2H,1H2,(H2,8,14)(H3,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.04232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.248 g/mol  logS: -3.40578  SlogP: -0.4875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00723018  Sterimol/B1: 2.32403  Sterimol/B2: 2.3725  Sterimol/B3: 2.37671
  Sterimol/B4: 7.11534  Sterimol/L: 13.1056 
 
 Surface and Volume Properties
  Accessible surface: 406.395  Positive charged surface: 292.489  Negative charged surface: 113.906  Volume: 182
  Hydrophobic surface: 106.892  Hydrophilic surface: 299.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.