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ASINEX-ZINC00755796

 MMsINC code: MMs00157305
Type: Neutral
Formula: C17H13BrN2O2
SMILES:   Brc1ccc(cc1)C=1NC(=O)/C(/N=1)=C/c1ccc(OC)cc1
InChI:   InChI=1/C17H13BrN2O2/c1-22-14-8-2-11(3-9-14)10-15-17(21)20-16(19-15)12-4-6-13(18)7-5-12/h2-10H,1H3,(H,19,20,21)/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.207 g/mol  logS: -5.64197  SlogP: 3.3752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0033998  Sterimol/B1: 2.35361  Sterimol/B2: 2.39391  Sterimol/B3: 4.02688
  Sterimol/B4: 7.6801  Sterimol/L: 16.622 
 
 Surface and Volume Properties
  Accessible surface: 562.018  Positive charged surface: 279.959  Negative charged surface: 282.059  Volume: 296.375
  Hydrophobic surface: 464.781  Hydrophilic surface: 97.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.