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NCID-ZINC01580865

 MMsINC code: MMs02238356
Type: Neutral
Formula: C12H10N4OS
SMILES:   s1cc(nc1NC(=O)C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H10N4OS/c1-7(17)13-12-16-10(6-18-12)11-14-8-4-2-3-5-9(8)15-11/h2-6H,1H3,(H,14,15)(H,13,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.305 g/mol  logS: -4.13986  SlogP: 2.6448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00319856  Sterimol/B1: 2.37477  Sterimol/B2: 2.37534  Sterimol/B3: 3.38581
  Sterimol/B4: 5.25638  Sterimol/L: 16.6051 
 
 Surface and Volume Properties
  Accessible surface: 471.055  Positive charged surface: 262.482  Negative charged surface: 208.573  Volume: 228.625
  Hydrophobic surface: 347.013  Hydrophilic surface: 124.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.