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ASINEX-ZINC00039074

 MMsINC code: MMs00062343
Type: Neutral
Formula: C10H9N3OS
SMILES:   s1nc2cc(NC(=O)C3CC3)ccc2n1
InChI:   InChI=1/C10H9N3OS/c14-10(6-1-2-6)11-7-3-4-8-9(5-7)13-15-12-8/h3-6H,1-2H2,(H,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.268 g/mol  logS: -2.40558  SlogP: 2.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395549  Sterimol/B1: 2.64417  Sterimol/B2: 2.98772  Sterimol/B3: 3.06527
  Sterimol/B4: 4.80886  Sterimol/L: 14.074 
 
 Surface and Volume Properties
  Accessible surface: 411.555  Positive charged surface: 256.96  Negative charged surface: 154.595  Volume: 192
  Hydrophobic surface: 206.374  Hydrophilic surface: 205.181
 
 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.