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ENAMINE-ZINC06588682

 MMsINC code: MMs01679697
Type: Neutral
Formula: C18H14N6OS
SMILES:   s1ccnc1NC(=O)Nc1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C18H14N6OS/c25-17(22-18-20-9-10-26-18)21-15-12-24(14-6-2-1-3-7-14)23-16(15)13-5-4-8-19-11-13/h1-12H,(H2,20,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.417 g/mol  logS: -4.01437  SlogP: 4.0348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117677  Sterimol/B1: 2.69587  Sterimol/B2: 2.70884  Sterimol/B3: 2.82764
  Sterimol/B4: 12.1039  Sterimol/L: 16.74 
 
 Surface and Volume Properties
  Accessible surface: 606.238  Positive charged surface: 350.765  Negative charged surface: 255.473  Volume: 325.375
  Hydrophobic surface: 486.134  Hydrophilic surface: 120.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.