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AURORAFEINCHEMIE-ZINC02577226

 MMsINC code: MMs00455015
Type: Neutral
Formula: C17H11BrN2O
SMILES:   Brc1cc2c(NC3=Cc4[nH]c5c(c4C23O)cccc5)cc1
InChI:   InChI=1/C17H11BrN2O/c18-9-5-6-13-11(7-9)17(21)15(20-13)8-14-16(17)10-3-1-2-4-12(10)19-14/h1-8,19-21H/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.192 g/mol  logS: -5.09608  SlogP: 4.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084316  Sterimol/B1: 3.50774  Sterimol/B2: 3.5668  Sterimol/B3: 4.4277
  Sterimol/B4: 7.00296  Sterimol/L: 13.308 
 
 Surface and Volume Properties
  Accessible surface: 504.543  Positive charged surface: 218.44  Negative charged surface: 281.387  Volume: 274
  Hydrophobic surface: 412.509  Hydrophilic surface: 92.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.