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NCID-ZINC01614334

 MMsINC code: MMs02264215
Type: Neutral
Formula: C20H14Br2N2O2
SMILES:   Brc1cc(\C=N\c2ccc(\N=C\c3cc(Br)ccc3O)cc2)c(O)cc1
InChI:   InChI=1/C20H14Br2N2O2/c21-15-1-7-19(25)13(9-15)11-23-17-3-5-18(6-4-17)24-12-14-10-16(22)2-8-20(14)26/h1-12,25-26H/b23-11+,24-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.152 g/mol  logS: -6.69124  SlogP: 6.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030573  Sterimol/B1: 2.42091  Sterimol/B2: 3.8852  Sterimol/B3: 4.05158
  Sterimol/B4: 6.18159  Sterimol/L: 20.7131 
 
 Surface and Volume Properties
  Accessible surface: 672.215  Positive charged surface: 299.049  Negative charged surface: 373.167  Volume: 367.75
  Hydrophobic surface: 572.258  Hydrophilic surface: 99.957
 
 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.