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ASINEX-ZINC00053260

 MMsINC code: MMs00065779
Type: Neutral
Formula: C9H9BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)C1CC1
InChI:   InChI=1/C9H9BrN2O/c10-7-3-4-8(11-5-7)12-9(13)6-1-2-6/h3-6H,1-2H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.088 g/mol  logS: -2.03934  SlogP: 2.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389532  Sterimol/B1: 2.50162  Sterimol/B2: 2.99241  Sterimol/B3: 3.14837
  Sterimol/B4: 4.78681  Sterimol/L: 13.7276 
 
 Surface and Volume Properties
  Accessible surface: 409.451  Positive charged surface: 211.651  Negative charged surface: 197.8  Volume: 190.875
  Hydrophobic surface: 309.848  Hydrophilic surface: 99.603
 
 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.