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CHEMBRIDGE-ZINC02812899

 MMsINC code: MMs00717500
Type: Neutral
Formula: C19H13BrN4S
SMILES:   Brc1ccccc1-c1nnc(S)n1\N=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H13BrN4S/c20-17-11-4-3-10-16(17)18-22-23-19(25)24(18)21-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H,(H,23,25)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.311 g/mol  logS: -9.15818  SlogP: 5.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270678  Sterimol/B1: 2.74287  Sterimol/B2: 5.00275  Sterimol/B3: 7.21875
  Sterimol/B4: 7.25774  Sterimol/L: 14.0694 
 
 Surface and Volume Properties
  Accessible surface: 594.087  Positive charged surface: 249.66  Negative charged surface: 334.3  Volume: 340.125
  Hydrophobic surface: 495.554  Hydrophilic surface: 98.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.