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NCID-ZINC01595887

 MMsINC code: MMs02250083
Type: Neutral
Formula: C5H9N5S
SMILES:   S(C)c1nc(N)c(N)c(n1)N
InChI:   InChI=1/C5H9N5S/c1-11-5-9-3(7)2(6)4(8)10-5/h6H2,1H3,(H4,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.228 g/mol  logS: -1.69604  SlogP: -0.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129524  Sterimol/B1: 2.37451  Sterimol/B2: 2.37588  Sterimol/B3: 3.92296
  Sterimol/B4: 4.62079  Sterimol/L: 10.9633 
 
 Surface and Volume Properties
  Accessible surface: 347.477  Positive charged surface: 228.515  Negative charged surface: 118.962  Volume: 149.75
  Hydrophobic surface: 88.8043  Hydrophilic surface: 258.6727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.