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CHEMBLOCK-ZINC02755990

 MMsINC code: MMs00533548
Type: Neutral
Formula: C18H13BrN2O2
SMILES:   Brc1ccc(cc1)\C=N\NC(=O)c1cc2c(cc1O)cccc2
InChI:   InChI=1/C18H13BrN2O2/c19-15-7-5-12(6-8-15)11-20-21-18(23)16-9-13-3-1-2-4-14(13)10-17(16)22/h1-11,22H,(H,21,23)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.218 g/mol  logS: -6.14447  SlogP: 4.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000842551  Sterimol/B1: 2.1269  Sterimol/B2: 2.21306  Sterimol/B3: 2.48708
  Sterimol/B4: 7.14479  Sterimol/L: 19.9008 
 
 Surface and Volume Properties
  Accessible surface: 590.663  Positive charged surface: 269.308  Negative charged surface: 310.283  Volume: 307
  Hydrophobic surface: 479.5  Hydrophilic surface: 111.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.