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PUBCHEM-ZINC02561550

 MMsINC code: MMs02901195
Type: Neutral
Formula: C10H10N4OS
SMILES:   s1c(C(=O)C)c(nc1Nc1ncccn1)C
InChI:   InChI=1/C10H10N4OS/c1-6-8(7(2)15)16-10(13-6)14-9-11-4-3-5-12-9/h3-5H,1-2H3,(H,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.283 g/mol  logS: -2.75975  SlogP: 2.18772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103497  Sterimol/B1: 2.02233  Sterimol/B2: 2.3761  Sterimol/B3: 2.51212
  Sterimol/B4: 6.19764  Sterimol/L: 13.9017 
 
 Surface and Volume Properties
  Accessible surface: 434.813  Positive charged surface: 283.575  Negative charged surface: 151.238  Volume: 209.5
  Hydrophobic surface: 334.756  Hydrophilic surface: 100.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.