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ENAMINE-ZINC05267054

 MMsINC code: MMs01605671
Type: Neutral
Formula: C13H9N5S
SMILES:   s1c2ncnc(Nc3cc4[nH]ncc4cc3)c2cc1
InChI:   InChI=1/C13H9N5S/c1-2-9(5-11-8(1)6-16-18-11)17-12-10-3-4-19-13(10)15-7-14-12/h1-7H,(H,16,18)(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.316 g/mol  logS: -4.76697  SlogP: 3.3112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335679  Sterimol/B1: 2.40211  Sterimol/B2: 2.46825  Sterimol/B3: 3.25576
  Sterimol/B4: 6.52597  Sterimol/L: 14.7413 
 
 Surface and Volume Properties
  Accessible surface: 460.711  Positive charged surface: 253.314  Negative charged surface: 195.585  Volume: 234.25
  Hydrophobic surface: 321.676  Hydrophilic surface: 139.035
 
 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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Ions/Tautomers related molecules: no related molecules available.