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KEYORGANICS-ZINC01395761

 MMsINC code: MMs02102934
Type: Neutral
Formula: C14H9N5OS
SMILES:   S1c2c(N3C1=NC=C(c1nc(ncc1)N)C3=O)cccc2
InChI:   InChI=1/C14H9N5OS/c15-13-16-6-5-9(18-13)8-7-17-14-19(12(8)20)10-3-1-2-4-11(10)21-14/h1-7H,(H2,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.326 g/mol  logS: -4.17085  SlogP: 1.9082  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.26114e-07  Sterimol/B1: 2.18224  Sterimol/B2: 2.18776  Sterimol/B3: 2.94369
  Sterimol/B4: 6.64056  Sterimol/L: 14.759 
 
 Surface and Volume Properties
  Accessible surface: 481.484  Positive charged surface: 283.886  Negative charged surface: 197.598  Volume: 253.5
  Hydrophobic surface: 273.687  Hydrophilic surface: 207.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.