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ASINEX-ZINC04611027

 MMsINC code: MMs00355792
Type: Neutral
Formula: C16H12BrN3O3
SMILES:   Brc1cc(C(=O)N\N=C/2\c3c(NC\2=O)c(ccc3)C)c(O)cc1
InChI:   InChI=1/C16H12BrN3O3/c1-8-3-2-4-10-13(8)18-16(23)14(10)19-20-15(22)11-7-9(17)5-6-12(11)21/h2-7,21H,1H3,(H,20,22)(H,18,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.194 g/mol  logS: -5.07679  SlogP: 2.54932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00338302  Sterimol/B1: 2.15147  Sterimol/B2: 2.50359  Sterimol/B3: 4.2712
  Sterimol/B4: 6.06372  Sterimol/L: 16.6206 
 
 Surface and Volume Properties
  Accessible surface: 561.038  Positive charged surface: 267.187  Negative charged surface: 293.851  Volume: 294.5
  Hydrophobic surface: 400.726  Hydrophilic surface: 160.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.