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OTAVA-ZINC01806038

 MMsINC code: MMs02564462
Type: Neutral
Formula: C24H15BrN8O
SMILES:   Brc1cc2c(nc(nc2O)-c2c3nc(C#N)c(nc3n(CCc3ccccc3)c2N)C#N)cc1
InChI:   InChI=1/C24H15BrN8O/c25-14-6-7-16-15(10-14)24(34)32-22(30-16)19-20-23(31-18(12-27)17(11-26)29-20)33(21(19)28)9-8-13-4-2-1-3-5-13/h1-7,10H,8-9,28H2,(H,30,32,34)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.343 g/mol  logS: -8.07504  SlogP: 4.34424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012552  Sterimol/B1: 2.59049  Sterimol/B2: 2.90111  Sterimol/B3: 3.96747
  Sterimol/B4: 9.55063  Sterimol/L: 20.9714 
 
 Surface and Volume Properties
  Accessible surface: 746.333  Positive charged surface: 357.285  Negative charged surface: 383.73  Volume: 423.25
  Hydrophobic surface: 445.408  Hydrophilic surface: 300.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.