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CHEMDIV-ZINC03079520

 MMsINC code: MMs00909623
Type: Neutral
Formula: C16H10Br2N2O
SMILES:   Brc1ccccc1C(=O)Nc1cc(Br)cc2c1nccc2
InChI:   InChI=1/C16H10Br2N2O/c17-11-8-10-4-3-7-19-15(10)14(9-11)20-16(21)12-5-1-2-6-13(12)18/h1-9H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9557 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: 0.0138088  Sterimol/B1: 2.2986  Sterimol/B2: 3.40366  Sterimol/B3: 3.69853
  Sterimol/B4: 8.01574  Sterimol/L: 14.8051 
 
 Surface and Volume Properties
  Accessible surface: 541.307  Positive charged surface: 221.952  Negative charged surface: 313.776  Volume: 294.625
  Hydrophobic surface: 505.534  Hydrophilic surface: 35.773
 
 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.