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ASINEX-ZINC00097303

 MMsINC code: MMs00074247
Type: Neutral
Formula: C12H10BrNO
SMILES:   Brc1cc2c3c([nH]c2cc1)C(=O)CCC3
InChI:   InChI=1/C12H10BrNO/c13-7-4-5-10-9(6-7)8-2-1-3-11(15)12(8)14-10/h4-6,14H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.122 g/mol  logS: -3.49056  SlogP: 3.44937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347572  Sterimol/B1: 2.90162  Sterimol/B2: 2.96413  Sterimol/B3: 3.99251
  Sterimol/B4: 4.88288  Sterimol/L: 12.4058 
 
 Surface and Volume Properties
  Accessible surface: 416.848  Positive charged surface: 199.009  Negative charged surface: 212.028  Volume: 210.75
  Hydrophobic surface: 342.972  Hydrophilic surface: 73.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.