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ALFAAESAR-ZINC00164193

 MMsINC code: MMs00020512
Type: Neutral
Formula: C8H11N3S
SMILES:   S=C(Nc1ccc(cc1)C)NN
InChI:   InChI=1/C8H11N3S/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.263 g/mol  logS: -3.0231  SlogP: 1.15512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360773  Sterimol/B1: 2.49848  Sterimol/B2: 3.68173  Sterimol/B3: 3.95968
  Sterimol/B4: 4.04167  Sterimol/L: 12.6176 
 
 Surface and Volume Properties
  Accessible surface: 384.168  Positive charged surface: 220.046  Negative charged surface: 164.122  Volume: 174.125
  Hydrophobic surface: 211.635  Hydrophilic surface: 172.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.