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CHEMBRIDGE-ZINC00145812

 MMsINC code: MMs00591708
Type: Neutral
Formula: C12H13N3OS
SMILES:   S(Cc1ccccc1C)C1=NC(=O)C(=NN1)C
InChI:   InChI=1/C12H13N3OS/c1-8-5-3-4-6-10(8)7-17-12-13-11(16)9(2)14-15-12/h3-6H,7H2,1-2H3,(H,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -4.22909  SlogP: 2.35632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598415  Sterimol/B1: 2.24518  Sterimol/B2: 3.79622  Sterimol/B3: 3.99384
  Sterimol/B4: 6.24895  Sterimol/L: 15.4778 
 
 Surface and Volume Properties
  Accessible surface: 469.635  Positive charged surface: 261.374  Negative charged surface: 208.261  Volume: 232.25
  Hydrophobic surface: 316.443  Hydrophilic surface: 153.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.