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ASINEX-ZINC02271897

 MMsINC code: MMs00267024
Type: Neutral
Formula: C10H7BrClNO2
SMILES:   Brc1cc2c(N(CCCl)C(=O)C2=O)cc1
InChI:   InChI=1/C10H7BrClNO2/c11-6-1-2-8-7(5-6)9(14)10(15)13(8)4-3-12/h1-2,5H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.528 g/mol  logS: -3.7904  SlogP: 2.2172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647143  Sterimol/B1: 2.50915  Sterimol/B2: 2.53072  Sterimol/B3: 2.91176
  Sterimol/B4: 6.75626  Sterimol/L: 13.351 
 
 Surface and Volume Properties
  Accessible surface: 425.907  Positive charged surface: 151.556  Negative charged surface: 274.351  Volume: 208.375
  Hydrophobic surface: 261.53  Hydrophilic surface: 164.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.