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ASINEX-ZINC00830015

 MMsINC code: MMs00185059
Type: Neutral
Formula: C18H13BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc3c(cccc3)c2O)c(O)cc1
InChI:   InChI=1/C18H13BrN2O3/c19-13-6-8-16(22)12(9-13)10-20-21-18(24)15-7-5-11-3-1-2-4-14(11)17(15)23/h1-10,22-23H,(H,21,24)/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.217 g/mol  logS: -5.78252  SlogP: 3.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00148117  Sterimol/B1: 2.19232  Sterimol/B2: 2.23309  Sterimol/B3: 3.92019
  Sterimol/B4: 4.48418  Sterimol/L: 19.5235 
 
 Surface and Volume Properties
  Accessible surface: 592.046  Positive charged surface: 285.204  Negative charged surface: 295.771  Volume: 314
  Hydrophobic surface: 459.242  Hydrophilic surface: 132.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.