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PUBCHEM-ZINC02766658

 MMsINC code: MMs02920307
Type: Neutral
Formula: C10H8BrN5S
SMILES:   Brc1ccccc1-c1nnc(SCC#N)n1N
InChI:   InChI=1/C10H8BrN5S/c11-8-4-2-1-3-7(8)9-14-15-10(16(9)13)17-6-5-12/h1-4H,6,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.179 g/mol  logS: -5.73987  SlogP: 2.03708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00899545  Sterimol/B1: 2.33244  Sterimol/B2: 2.41744  Sterimol/B3: 2.89412
  Sterimol/B4: 6.39364  Sterimol/L: 16.0208 
 
 Surface and Volume Properties
  Accessible surface: 469.56  Positive charged surface: 213.802  Negative charged surface: 255.758  Volume: 233.875
  Hydrophobic surface: 266.474  Hydrophilic surface: 203.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.