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ASINEX-ZINC00160821

 MMsINC code: MMs00083245
Type: Neutral
Formula: C15H10BrN3O2
SMILES:   Brc1cc(\C=N\N=C\2/c3c(NC/2=O)cccc3)c(O)cc1
InChI:   InChI=1/C15H10BrN3O2/c16-10-5-6-13(20)9(7-10)8-17-19-14-11-3-1-2-4-12(11)18-15(14)21/h1-8,20H,(H,18,19,21)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.168 g/mol  logS: -4.87107  SlogP: 2.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00131245  Sterimol/B1: 2.13968  Sterimol/B2: 2.19232  Sterimol/B3: 2.65436
  Sterimol/B4: 5.75165  Sterimol/L: 17.4303 
 
 Surface and Volume Properties
  Accessible surface: 525.616  Positive charged surface: 269.541  Negative charged surface: 256.075  Volume: 271.75
  Hydrophobic surface: 394.274  Hydrophilic surface: 131.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.