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PUBCHEM-ZINC00682429

 MMsINC code: MMs02726752
Type: Neutral
Formula: C16H10Br2N2O
SMILES:   Brc1cc(Br)ccc1C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C16H10Br2N2O/c17-11-6-7-12(13(18)9-11)16(21)20-14-5-1-3-10-4-2-8-19-15(10)14/h1-9H,(H,20,21)

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Potential Energy
Epot(MMFF94)=97.4987 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: 0.012975  Sterimol/B1: 2.14085  Sterimol/B2: 2.56155  Sterimol/B3: 3.58473
  Sterimol/B4: 7.38226  Sterimol/L: 16.2413 
 
 Surface and Volume Properties
  Accessible surface: 541.522  Positive charged surface: 221.18  Negative charged surface: 314.806  Volume: 294.75
  Hydrophobic surface: 506.711  Hydrophilic surface: 34.811
 
 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.