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KEYORGANICS-ZINC04118367

 MMsINC code: MMs02125070
Type: Neutral
Formula: C13H12Br2N2O
SMILES:   Brc1cc(CNc2ncc(Br)cc2C)c(O)cc1
InChI:   InChI=1/C13H12Br2N2O/c1-8-4-11(15)7-17-13(8)16-6-9-5-10(14)2-3-12(9)18/h2-5,7,18H,6H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.06 g/mol  logS: -3.98166  SlogP: 4.49912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123361  Sterimol/B1: 2.09872  Sterimol/B2: 4.30636  Sterimol/B3: 4.83897
  Sterimol/B4: 6.5167  Sterimol/L: 15.5729 
 
 Surface and Volume Properties
  Accessible surface: 526.603  Positive charged surface: 235.191  Negative charged surface: 291.412  Volume: 270
  Hydrophobic surface: 462.356  Hydrophilic surface: 64.247
 
 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.