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PUBCHEM-ZINC06756177

 MMsINC code: MMs03852150
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1c(cnc1NC(=O)c1ccccc1NC)C
InChI:   InChI=1/C12H13N3OS/c1-8-7-14-12(17-8)15-11(16)9-5-3-4-6-10(9)13-2/h3-7,13H,1-2H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -2.93609  SlogP: 2.74552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.008081  Sterimol/B1: 2.26478  Sterimol/B2: 2.51554  Sterimol/B3: 5.02576
  Sterimol/B4: 5.07285  Sterimol/L: 14.7122 
 
 Surface and Volume Properties
  Accessible surface: 469.029  Positive charged surface: 307.505  Negative charged surface: 161.523  Volume: 230.375
  Hydrophobic surface: 402.163  Hydrophilic surface: 66.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.