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CHEMDIV-ZINC04793937

 MMsINC code: MMs00957079
Type: Neutral
Formula: C20H16BrN3O
SMILES:   BrC=1C=Cc2n(C=1)c(Nc1ccccc1C)c(n2)-c1cc(O)ccc1
InChI:   InChI=1/C20H16BrN3O/c1-13-5-2-3-8-17(13)22-20-19(14-6-4-7-16(25)11-14)23-18-10-9-15(21)12-24(18)20/h2-12,22,25H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.272 g/mol  logS: -5.90008  SlogP: 5.63672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147127  Sterimol/B1: 2.29994  Sterimol/B2: 2.70818  Sterimol/B3: 6.13394
  Sterimol/B4: 9.78413  Sterimol/L: 14.6104 
 
 Surface and Volume Properties
  Accessible surface: 599.332  Positive charged surface: 291.088  Negative charged surface: 308.244  Volume: 338.5
  Hydrophobic surface: 528.676  Hydrophilic surface: 70.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.