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PUBCHEM-ZINC05605361

 MMsINC code: MMs03322559
Type: Neutral
Formula: C7H9N5S
SMILES:   Sc1n(C)c(nc-2ncnc1-2)NC
InChI:   InChI=1/C7H9N5S/c1-8-7-11-5-4(9-3-10-5)6(13)12(7)2/h3,13H,1-2H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -3.09339  SlogP: 1.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259219  Sterimol/B1: 2.37616  Sterimol/B2: 2.5065  Sterimol/B3: 2.69266
  Sterimol/B4: 6.37744  Sterimol/L: 11.1958 
 
 Surface and Volume Properties
  Accessible surface: 370.875  Positive charged surface: 266.795  Negative charged surface: 104.079  Volume: 174
  Hydrophobic surface: 222.559  Hydrophilic surface: 148.316
 
 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.