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ASINEX-ZINC00044182

 MMsINC code: MMs00063514
Type: Neutral
Formula: C18H14BrNO
SMILES:   Brc1cc2c(nc(C)c(C(=O)C)c2-c2ccccc2)cc1
InChI:   InChI=1/C18H14BrNO/c1-11-17(12(2)21)18(13-6-4-3-5-7-13)15-10-14(19)8-9-16(15)20-11/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.22 g/mol  logS: -6.11585  SlogP: 5.17532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140462  Sterimol/B1: 2.01014  Sterimol/B2: 3.41584  Sterimol/B3: 3.56545
  Sterimol/B4: 10.4352  Sterimol/L: 12.4716 
 
 Surface and Volume Properties
  Accessible surface: 525.369  Positive charged surface: 247.029  Negative charged surface: 272.78  Volume: 293
  Hydrophobic surface: 482.923  Hydrophilic surface: 42.446
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.