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PUBCHEM-ZINC00685941

 MMsINC code: MMs02727451
Type: Neutral
Formula: C21H16BrN3O3
SMILES:   Brc1cc2c(nc(cc2C(=O)Nc2nocc2)-c2cc(OCC)ccc2)cc1
InChI:   InChI=1/C21H16BrN3O3/c1-2-27-15-5-3-4-13(10-15)19-12-17(21(26)24-20-8-9-28-25-20)16-11-14(22)6-7-18(16)23-19/h3-12H,2H2,1H3,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.281 g/mol  logS: -6.76418  SlogP: 5.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00411462  Sterimol/B1: 2.40875  Sterimol/B2: 2.4904  Sterimol/B3: 5.92267
  Sterimol/B4: 6.93549  Sterimol/L: 19.3495 
 
 Surface and Volume Properties
  Accessible surface: 662.611  Positive charged surface: 299.273  Negative charged surface: 350.613  Volume: 362.375
  Hydrophobic surface: 540.746  Hydrophilic surface: 121.865
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.