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MAYBRIDGE-ZINC00077440

MMsINC code: MMs02128270

Type: Neutral
Formula: C11H9N5S
SMILES:   S(C)c1nc(nc(N)c1C#N)-c1cccnc1
InChI:   InChI=1/C11H9N5S/c1-17-11-8(5-12)9(13)15-10(16-11)7-3-2-4-14-6-7/h2-4,6H,1H3,(H2,13,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.294 g/mol  logS: -3.43099  SlogP: 1.71438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00770675  Sterimol/B1: 2.37462  Sterimol/B2: 2.37538  Sterimol/B3: 2.45785
  Sterimol/B4: 8.47324  Sterimol/L: 13.861 
 
 Surface and Volume Properties
  Accessible surface: 442.867  Positive charged surface: 264.224  Negative charged surface: 172.969  Volume: 220.5
  Hydrophobic surface: 231.93  Hydrophilic surface: 210.937
 
 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.