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ASINEX-ZINC05003832

 MMsINC code: MMs00433323
Type: Neutral
Formula: C18H13BrN2O4
SMILES:   Brc1cc(ccc1)C(=O)N\N=C(\C)/C1=Cc2c(OC1=O)cc(O)cc2
InChI:   InChI=1/C18H13BrN2O4/c1-10(20-21-17(23)12-3-2-4-13(19)7-12)15-8-11-5-6-14(22)9-16(11)25-18(15)24/h2-9,22H,1H3,(H,21,23)/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.216 g/mol  logS: -5.9949  SlogP: 3.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00367628  Sterimol/B1: 2.33093  Sterimol/B2: 2.50448  Sterimol/B3: 3.24646
  Sterimol/B4: 5.98506  Sterimol/L: 19.2862 
 
 Surface and Volume Properties
  Accessible surface: 598.891  Positive charged surface: 269.712  Negative charged surface: 329.179  Volume: 321.75
  Hydrophobic surface: 438.419  Hydrophilic surface: 160.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.