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NCID-ZINC01655676

 MMsINC code: MMs02294288
Type: Neutral
Formula: C21H14Br2N2O2
SMILES:   Brc1cc(-c2nc3cc(ccc3nc2-c2cc(Br)ccc2O)C)c(O)cc1
InChI:   InChI=1/C21H14Br2N2O2/c1-11-2-5-16-17(8-11)25-21(15-10-13(23)4-7-19(15)27)20(24-16)14-9-12(22)3-6-18(14)26/h2-10,26-27H,1H3

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Potential Energy
Epot(MMFF94)=129.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.163 g/mol  logS: -7.40524  SlogP: 6.20842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852781  Sterimol/B1: 4.48377  Sterimol/B2: 4.7958  Sterimol/B3: 5.19765
  Sterimol/B4: 6.20533  Sterimol/L: 15.3654 
 
 Surface and Volume Properties
  Accessible surface: 614.674  Positive charged surface: 274.819  Negative charged surface: 335.805  Volume: 368.375
  Hydrophobic surface: 507.261  Hydrophilic surface: 107.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.