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IBS-ZINC06719050

 MMsINC code: MMs01966366
Type: Neutral
Formula: C17H14N4S
SMILES:   s1c2c(ncnc2Nc2ccccc2)c2c1nc(cc2C)C
InChI:   InChI=1/C17H14N4S/c1-10-8-11(2)20-17-13(10)14-15(22-17)16(19-9-18-14)21-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -5.8289  SlogP: 4.59994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158991  Sterimol/B1: 2.26015  Sterimol/B2: 2.54652  Sterimol/B3: 3.10511
  Sterimol/B4: 6.75145  Sterimol/L: 17.1818 
 
 Surface and Volume Properties
  Accessible surface: 533.232  Positive charged surface: 321.9  Negative charged surface: 206.533  Volume: 287.75
  Hydrophobic surface: 448.114  Hydrophilic surface: 85.118
 
 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.