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AURORAFEINCHEMIE-ZINC06743999

 MMsINC code: MMs00480776
Type: Neutral
Formula: C10H10BrNO
SMILES:   Brc1cc2c(NC(=O)C2CC)cc1
InChI:   InChI=1/C10H10BrNO/c1-2-7-8-5-6(11)3-4-9(8)12-10(7)13/h3-5,7H,2H2,1H3,(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.1 g/mol  logS: -3.57822  SlogP: 2.8948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614448  Sterimol/B1: 2.77826  Sterimol/B2: 3.23301  Sterimol/B3: 4.37589
  Sterimol/B4: 4.8373  Sterimol/L: 11.2667 
 
 Surface and Volume Properties
  Accessible surface: 392.879  Positive charged surface: 193.377  Negative charged surface: 199.502  Volume: 190
  Hydrophobic surface: 302.266  Hydrophilic surface: 90.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.