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NCID-ZINC01861448

 MMsINC code: MMs02373825
Type: Neutral
Formula: C13H6BrClN4S
SMILES:   Brc1cnc(Cl)nc1C(C#N)c1sc2c(n1)cccc2
InChI:   InChI=1/C13H6BrClN4S/c14-8-6-17-13(15)19-11(8)7(5-16)12-18-9-3-1-2-4-10(9)20-12/h1-4,6-7H/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.642 g/mol  logS: -5.43887  SlogP: 4.15768  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126868  Sterimol/B1: 2.9371  Sterimol/B2: 4.37295  Sterimol/B3: 6.0876
  Sterimol/B4: 6.17584  Sterimol/L: 13.104 
 
 Surface and Volume Properties
  Accessible surface: 517.647  Positive charged surface: 183.763  Negative charged surface: 333.884  Volume: 267.625
  Hydrophobic surface: 403.355  Hydrophilic surface: 114.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.