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ASINEX-ZINC04454817

 MMsINC code: MMs00338556
Type: Neutral
Formula: C10H9N7S
SMILES:   S(Cc1nnnn1-c1ccccc1)c1[nH]ncn1
InChI:   InChI=1/C10H9N7S/c1-2-4-8(5-3-1)17-9(13-15-16-17)6-18-10-11-7-12-14-10/h1-5,7H,6H2,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.297 g/mol  logS: -2.87469  SlogP: 1.3391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812599  Sterimol/B1: 2.52381  Sterimol/B2: 3.29689  Sterimol/B3: 3.54301
  Sterimol/B4: 7.9669  Sterimol/L: 13.0035 
 
 Surface and Volume Properties
  Accessible surface: 450.806  Positive charged surface: 218.397  Negative charged surface: 198.538  Volume: 223
  Hydrophobic surface: 255.259  Hydrophilic surface: 195.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.