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NCID-ZINC01723763

 MMsINC code: MMs02347930
Type: Neutral
Formula: C15H12Br2N2O
SMILES:   Brc1cc2c(c3c(nc2NCCO)cc(Br)cc3)cc1
InChI:   InChI=1/C15H12Br2N2O/c16-9-1-3-11-12-4-2-10(17)8-14(12)19-15(13(11)7-9)18-5-6-20/h1-4,7-8,20H,5-6H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.082 g/mol  logS: -5.93726  SlogP: 4.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177656  Sterimol/B1: 2.52245  Sterimol/B2: 2.80075  Sterimol/B3: 3.8674
  Sterimol/B4: 10.0615  Sterimol/L: 13.5906 
 
 Surface and Volume Properties
  Accessible surface: 542.832  Positive charged surface: 230.678  Negative charged surface: 295.547  Volume: 291.5
  Hydrophobic surface: 463.038  Hydrophilic surface: 79.794
 
 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.