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MAYBRIDGE-ZINC00077255

 MMsINC code: MMs02128239
Type: Neutral
Formula: C8H11N3S
SMILES:   S1Cc2c(nc(nc2C)N)CC1
InChI:   InChI=1/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.52807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.263 g/mol  logS: -2.22598  SlogP: 1.42289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671164  Sterimol/B1: 2.03256  Sterimol/B2: 2.77558  Sterimol/B3: 2.88108
  Sterimol/B4: 6.85192  Sterimol/L: 10.4569 
 
 Surface and Volume Properties
  Accessible surface: 361.135  Positive charged surface: 252.304  Negative charged surface: 108.831  Volume: 169
  Hydrophobic surface: 208.188  Hydrophilic surface: 152.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.