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MAYBRIDGE-ZINC01023950

 MMsINC code: MMs02147917
Type: Neutral
Formula: C10H12N4OS
SMILES:   s1c(-c2nn(cc2)C(=O)NC)c(nc1C)C
InChI:   InChI=1/C10H12N4OS/c1-6-9(16-7(2)12-6)8-4-5-14(13-8)10(15)11-3/h4-5H,1-3H3,(H,11,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.299 g/mol  logS: -1.48275  SlogP: 1.81094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134317  Sterimol/B1: 2.34403  Sterimol/B2: 2.50884  Sterimol/B3: 2.51184
  Sterimol/B4: 6.7311  Sterimol/L: 14.4883 
 
 Surface and Volume Properties
  Accessible surface: 451.723  Positive charged surface: 288.269  Negative charged surface: 163.454  Volume: 217
  Hydrophobic surface: 353.155  Hydrophilic surface: 98.568
 
 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.