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IBS-ZINC02231291

 MMsINC code: MMs01810436
Type: Neutral
Formula: C13H12Br2N2O
SMILES:   Brc1cc(Br)cc(CNc2nc(ccc2)C)c1O
InChI:   InChI=1/C13H12Br2N2O/c1-8-3-2-4-12(17-8)16-7-9-5-10(14)6-11(15)13(9)18/h2-6,18H,7H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.06 g/mol  logS: -4.13458  SlogP: 4.49912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110703  Sterimol/B1: 2.53482  Sterimol/B2: 4.44493  Sterimol/B3: 4.8548
  Sterimol/B4: 5.77011  Sterimol/L: 14.3828 
 
 Surface and Volume Properties
  Accessible surface: 530.484  Positive charged surface: 226.703  Negative charged surface: 303.781  Volume: 272.125
  Hydrophobic surface: 454.172  Hydrophilic surface: 76.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.