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KEYORGANICS-ZINC01390606

 MMsINC code: MMs02099428
Type: Neutral
Formula: C12H9BrN4S
SMILES:   Brc1c(C)c(C#N)c(Sc2ncccn2)nc1C
InChI:   InChI=1/C12H9BrN4S/c1-7-9(6-14)11(17-8(2)10(7)13)18-12-15-4-3-5-16-12/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.202 g/mol  logS: -4.70304  SlogP: 3.27382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119194  Sterimol/B1: 2.51011  Sterimol/B2: 2.51197  Sterimol/B3: 5.14239
  Sterimol/B4: 5.38006  Sterimol/L: 13.2171 
 
 Surface and Volume Properties
  Accessible surface: 469.511  Positive charged surface: 238.269  Negative charged surface: 231.242  Volume: 254.875
  Hydrophobic surface: 334.647  Hydrophilic surface: 134.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.