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ASINEX-ZINC02480831

 MMsINC code: MMs00272777
Type: Neutral
Formula: C11H8BrNO3
SMILES:   Brc1cc2N(C(=O)C)C(=O)C(=O)c2cc1C
InChI:   InChI=1/C11H8BrNO3/c1-5-3-7-9(4-8(5)12)13(6(2)14)11(16)10(7)15/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.093 g/mol  logS: -3.58026  SlogP: 1.83332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156028  Sterimol/B1: 2.51219  Sterimol/B2: 2.51485  Sterimol/B3: 5.02576
  Sterimol/B4: 5.10252  Sterimol/L: 12.0808 
 
 Surface and Volume Properties
  Accessible surface: 416.646  Positive charged surface: 175.521  Negative charged surface: 241.125  Volume: 210.625
  Hydrophobic surface: 294.075  Hydrophilic surface: 122.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.