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CHEMBLOCK-ZINC00053438

 MMsINC code: MMs00490256
Type: Neutral
Formula: C11H9BrN2O3
SMILES:   Brc1cc2N(C(=O)C)C(=O)N(c2cc1)C(=O)C
InChI:   InChI=1/C11H9BrN2O3/c1-6(15)13-9-4-3-8(12)5-10(9)14(7(2)16)11(13)17/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.108 g/mol  logS: -3.2743  SlogP: 2.2885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021386  Sterimol/B1: 2.37529  Sterimol/B2: 2.3754  Sterimol/B3: 2.59815
  Sterimol/B4: 7.87057  Sterimol/L: 11.8186 
 
 Surface and Volume Properties
  Accessible surface: 427.186  Positive charged surface: 193.373  Negative charged surface: 233.813  Volume: 222
  Hydrophobic surface: 336.148  Hydrophilic surface: 91.038
 
 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.