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CHEMBLOCK-ZINC00049966

 MMsINC code: MMs00488555
Type: Tautomer
Formula: C8H8N4S
SMILES:   S(c1ccc(cc1)C)c1[nH]nnn1
InChI:   InChI=1/C8H8N4S/c1-6-2-4-7(5-3-6)13-8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -3.25638  SlogP: 1.65932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991312  Sterimol/B1: 3.25097  Sterimol/B2: 3.47682  Sterimol/B3: 3.92577
  Sterimol/B4: 4.2978  Sterimol/L: 12.2633 
 
 Surface and Volume Properties
  Accessible surface: 383.748  Positive charged surface: 176.632  Negative charged surface: 172.406  Volume: 173.375
  Hydrophobic surface: 290.607  Hydrophilic surface: 93.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00488554
CHEMBLOCK-ZINC00049966