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ACROSORGANICS-ZINC01680642

 MMsINC code: MMs00010741
Type: Neutral
Formula: C8H4BrNO2
SMILES:   Brc1cc2c(NC(=O)C2=O)cc1
InChI:   InChI=1/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.029 g/mol  logS: -3.13111  SlogP: 1.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.0037e-07  Sterimol/B1: 2.16503  Sterimol/B2: 2.16697  Sterimol/B3: 3.16457
  Sterimol/B4: 5.0256  Sterimol/L: 11.4905 
 
 Surface and Volume Properties
  Accessible surface: 346.908  Positive charged surface: 129.47  Negative charged surface: 217.438  Volume: 157.375
  Hydrophobic surface: 213.751  Hydrophilic surface: 133.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.