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IBS-ZINC00290768

 MMsINC code: MMs01734456
Type: Neutral
Formula: C11H8BrN3O
SMILES:   Brc1ccc(nc1)NC(=O)c1cccnc1
InChI:   InChI=1/C11H8BrN3O/c12-9-3-4-10(14-7-9)15-11(16)8-2-1-5-13-6-8/h1-7H,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.109 g/mol  logS: -2.24024  SlogP: 2.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000496178  Sterimol/B1: 2.21534  Sterimol/B2: 2.23695  Sterimol/B3: 3.12564
  Sterimol/B4: 4.54597  Sterimol/L: 15.5095 
 
 Surface and Volume Properties
  Accessible surface: 438.437  Positive charged surface: 235.456  Negative charged surface: 202.981  Volume: 216.875
  Hydrophobic surface: 370.355  Hydrophilic surface: 68.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.