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CHEMSTAR-ZINC04113162

 MMsINC code: MMs01105866
Type: Neutral
Formula: C16H12BrN3O
SMILES:   Brc1cc(\C=N\c2[nH]nc(c2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H12BrN3O/c17-13-6-7-15(21)12(8-13)10-18-16-9-14(19-20-16)11-4-2-1-3-5-11/h1-10,21H,(H,19,20)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.196 g/mol  logS: -5.18054  SlogP: 4.2954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184901  Sterimol/B1: 3.1951  Sterimol/B2: 3.22871  Sterimol/B3: 3.41522
  Sterimol/B4: 4.42449  Sterimol/L: 18.241 
 
 Surface and Volume Properties
  Accessible surface: 554.019  Positive charged surface: 262.591  Negative charged surface: 291.428  Volume: 283.75
  Hydrophobic surface: 444.599  Hydrophilic surface: 109.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.