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CHEMBRIDGE-ZINC01234257

 MMsINC code: MMs00693302
Type: Neutral
Formula: C16H12BrN3O2
SMILES:   Brc1cc\2c(NC(=O)/C/2=N\NC(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C16H12BrN3O2/c1-9-2-4-10(5-3-9)15(21)20-19-14-12-8-11(17)6-7-13(12)18-16(14)22/h2-8H,1H3,(H,20,21)(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.195 g/mol  logS: -5.75219  SlogP: 2.84372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00226603  Sterimol/B1: 2.16999  Sterimol/B2: 2.51224  Sterimol/B3: 3.67066
  Sterimol/B4: 5.73229  Sterimol/L: 17.6696 
 
 Surface and Volume Properties
  Accessible surface: 559.581  Positive charged surface: 256.27  Negative charged surface: 303.311  Volume: 292
  Hydrophobic surface: 425.352  Hydrophilic surface: 134.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.