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CHEMBRIDGE-ZINC01193795

 MMsINC code: MMs00685206
Type: Neutral
Formula: C17H14BrN3O
SMILES:   Brc1ccc(cc1)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C17H14BrN3O/c1-12-11-16(21(20-12)15-5-3-2-4-6-15)19-17(22)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.223 g/mol  logS: -5.22382  SlogP: 4.19552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023589  Sterimol/B1: 2.23984  Sterimol/B2: 2.69426  Sterimol/B3: 2.82492
  Sterimol/B4: 10.1544  Sterimol/L: 15.0535 
 
 Surface and Volume Properties
  Accessible surface: 561.247  Positive charged surface: 246.444  Negative charged surface: 314.804  Volume: 300.625
  Hydrophobic surface: 519.293  Hydrophilic surface: 41.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.