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ASINEX-ZINC01462609

 MMsINC code: MMs00254983
Type: Neutral
Formula: C15H11BrF2N2O2
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\c1ccccc1OC(F)F
InChI:   InChI=1/C15H11BrF2N2O2/c16-12-7-5-10(6-8-12)14(21)20-19-9-11-3-1-2-4-13(11)22-15(17)18/h1-9,15H,(H,20,21)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.165 g/mol  logS: -4.76279  SlogP: 4.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00465839  Sterimol/B1: 2.63651  Sterimol/B2: 2.64061  Sterimol/B3: 2.75974
  Sterimol/B4: 6.69929  Sterimol/L: 18.0224 
 
 Surface and Volume Properties
  Accessible surface: 552.395  Positive charged surface: 239.651  Negative charged surface: 312.744  Volume: 284.625
  Hydrophobic surface: 410.066  Hydrophilic surface: 142.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.