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IBS-ZINC02109844

 MMsINC code: MMs01787278
Type: Neutral
Formula: C20H18BrN3O3
SMILES:   Brc1ccccc1NC1=NC(=O)N2C(=C1)c1cc(OC)c(OC)cc1CC2
InChI:   InChI=1/C20H18BrN3O3/c1-26-17-9-12-7-8-24-16(13(12)10-18(17)27-2)11-19(23-20(24)25)22-15-6-4-3-5-14(15)21/h3-6,9-11H,7-8H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=99.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.286 g/mol  logS: -5.66741  SlogP: 4.30947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314721  Sterimol/B1: 3.46703  Sterimol/B2: 3.83873  Sterimol/B3: 4.89503
  Sterimol/B4: 6.5248  Sterimol/L: 18.6958 
 
 Surface and Volume Properties
  Accessible surface: 633.32  Positive charged surface: 393.162  Negative charged surface: 240.159  Volume: 355.375
  Hydrophobic surface: 550.498  Hydrophilic surface: 82.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.