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CHEMBLOCK-ZINC02394100

 MMsINC code: MMs00531550
Type: Neutral
Formula: C21H16BrN3
SMILES:   Brc1ccc(cc1)Cn1c(nnc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H16BrN3/c22-19-13-11-16(12-14-19)15-25-20(17-7-3-1-4-8-17)23-24-21(25)18-9-5-2-6-10-18/h1-14H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.284 g/mol  logS: -8.107  SlogP: 5.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110708  Sterimol/B1: 3.49494  Sterimol/B2: 4.07076  Sterimol/B3: 4.22878
  Sterimol/B4: 7.83764  Sterimol/L: 15.3275 
 
 Surface and Volume Properties
  Accessible surface: 577.534  Positive charged surface: 255.172  Negative charged surface: 322.362  Volume: 340.375
  Hydrophobic surface: 529.688  Hydrophilic surface: 47.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.