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CHEMSTAR-ZINC04579193

 MMsINC code: MMs01120014
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1ccc(cc1)/C(=N\NC(=O)c1ccc(O)cc1)/C
InChI:   InChI=1/C15H13BrN2O2/c1-10(11-2-6-13(16)7-3-11)17-18-15(20)12-4-8-14(19)9-5-12/h2-9,19H,1H3,(H,18,20)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.57275  SlogP: 3.3087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00387385  Sterimol/B1: 2.05217  Sterimol/B2: 2.16277  Sterimol/B3: 2.50851
  Sterimol/B4: 6.11423  Sterimol/L: 18.485 
 
 Surface and Volume Properties
  Accessible surface: 537.084  Positive charged surface: 240.539  Negative charged surface: 296.545  Volume: 275.25
  Hydrophobic surface: 428.43  Hydrophilic surface: 108.654
 
 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.