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CHEMBRIDGE-ZINC02869384

 MMsINC code: MMs00730017
Type: Neutral
Formula: C10H14N6OS
SMILES:   S(CC(=O)N)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C10H14N6OS/c1-3-6-5(2)13-9(12)14-8(6)16-10(15-16)18-4-7(11)17/h3-4H2,1-2H3,(H2,11,17)(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.329 g/mol  logS: -3.68873  SlogP: 0.23909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261585  Sterimol/B1: 2.07943  Sterimol/B2: 2.55854  Sterimol/B3: 3.80699
  Sterimol/B4: 8.1375  Sterimol/L: 15.977 
 
 Surface and Volume Properties
  Accessible surface: 497.322  Positive charged surface: 322.644  Negative charged surface: 174.678  Volume: 242.25
  Hydrophobic surface: 186.047  Hydrophilic surface: 311.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.