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APOLLO-ZINC00154074

 MMsINC code: MMs00044225
Type: Neutral
Formula: C10H8BrN3S
SMILES:   Brc1cnc(Sc2ccccc2N)nc1
InChI:   InChI=1/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-4-2-1-3-8(9)12/h1-6H,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.165 g/mol  logS: -4.54601  SlogP: 2.9725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170175  Sterimol/B1: 3.44641  Sterimol/B2: 3.6238  Sterimol/B3: 4.43099
  Sterimol/B4: 5.04446  Sterimol/L: 12.791 
 
 Surface and Volume Properties
  Accessible surface: 434.673  Positive charged surface: 217.502  Negative charged surface: 217.171  Volume: 215.25
  Hydrophobic surface: 332.023  Hydrophilic surface: 102.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.