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NANOSIN-ZINC01515590

MMsINC code: MMs02198518

Type: Neutral
Formula: C16H10Br2N2O
SMILES:   Brc1cc(NC(=O)c2cc(Br)ccc2)c2ncccc2c1
InChI:   InChI=1/C16H10Br2N2O/c17-12-5-1-3-11(8-12)16(21)20-14-9-13(18)7-10-4-2-6-19-15(10)14/h1-9H,(H,20,21)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.077 g/mol  logS: -6.12419  SlogP: 5.0121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013685  Sterimol/B1: 2.18766  Sterimol/B2: 3.59635  Sterimol/B3: 5.768
  Sterimol/B4: 6.02754  Sterimol/L: 14.8254 
 
 Surface and Volume Properties
  Accessible surface: 554.464  Positive charged surface: 215.345  Negative charged surface: 333.554  Volume: 296.5
  Hydrophobic surface: 505.693  Hydrophilic surface: 48.771
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.