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ASINEX-ZINC04861459

 MMsINC code: MMs00388141
Type: Neutral
Formula: C13H12N4OS
SMILES:   S(CC=C)c1nc2[nH]c3c(cc(OC)cc3)c2nn1
InChI:   InChI=1/C13H12N4OS/c1-3-6-19-13-15-12-11(16-17-13)9-7-8(18-2)4-5-10(9)14-12/h3-5,7H,1,6H2,2H3,(H,14,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -5.32019  SlogP: 2.7928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127372  Sterimol/B1: 2.38566  Sterimol/B2: 2.71545  Sterimol/B3: 2.92419
  Sterimol/B4: 5.85316  Sterimol/L: 17.9067 
 
 Surface and Volume Properties
  Accessible surface: 503.057  Positive charged surface: 296.688  Negative charged surface: 200.428  Volume: 249
  Hydrophobic surface: 308.082  Hydrophilic surface: 194.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.