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MAYBRIDGE-ZINC01037314

 MMsINC code: MMs02152136
Type: Neutral
Formula: C16H12BrN3O
SMILES:   Brc1c(n[nH]c1NC(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C16H12BrN3O/c17-13-14(11-7-3-1-4-8-11)19-20-15(13)18-16(21)12-9-5-2-6-10-12/h1-10H,(H2,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.196 g/mol  logS: -5.58774  SlogP: 4.0915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00889773  Sterimol/B1: 2.57107  Sterimol/B2: 2.68925  Sterimol/B3: 3.82028
  Sterimol/B4: 4.27254  Sterimol/L: 17.6808 
 
 Surface and Volume Properties
  Accessible surface: 531.638  Positive charged surface: 236.578  Negative charged surface: 295.059  Volume: 281.25
  Hydrophobic surface: 450.54  Hydrophilic surface: 81.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.