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CHEMBLOCK-ZINC04751268

 MMsINC code: MMs00576524
Type: Neutral
Formula: C8H10N6OS
SMILES:   s1c(cnc1NC(=O)CCn1nnnc1)C
InChI:   InChI=1/C8H10N6OS/c1-6-4-9-8(16-6)11-7(15)2-3-14-5-10-12-13-14/h4-5H,2-3H2,1H3,(H,9,11,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.275 g/mol  logS: -0.89258  SlogP: 0.73322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210939  Sterimol/B1: 2.67593  Sterimol/B2: 2.90509  Sterimol/B3: 3.5324
  Sterimol/B4: 3.57314  Sterimol/L: 15.8577 
 
 Surface and Volume Properties
  Accessible surface: 444.616  Positive charged surface: 260.891  Negative charged surface: 150  Volume: 203.25
  Hydrophobic surface: 328.55  Hydrophilic surface: 116.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.