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PUBCHEM-ZINC03872152

 MMsINC code: MMs03081019
Type: Neutral
Formula: C20H14BrN3O3
SMILES:   Brc1cc2c([nH]cc2\C=C/NC(=O)C(=O)c2c3c([nH]c2)c(O)ccc3)cc1
InChI:   InChI=1/C20H14BrN3O3/c21-12-4-5-16-14(8-12)11(9-23-16)6-7-22-20(27)19(26)15-10-24-18-13(15)2-1-3-17(18)25/h1-10,23-25H,(H,22,27)/b7-6-

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Potential Energy
Epot(MMFF94)=99.4932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.254 g/mol  logS: -5.21107  SlogP: 4.0871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131157  Sterimol/B1: 2.55941  Sterimol/B2: 3.36894  Sterimol/B3: 3.51751
  Sterimol/B4: 7.23872  Sterimol/L: 20.0967 
 
 Surface and Volume Properties
  Accessible surface: 628.589  Positive charged surface: 276.827  Negative charged surface: 341.001  Volume: 345.25
  Hydrophobic surface: 432.95  Hydrophilic surface: 195.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.