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ENAMINE-ZINC03530365

 MMsINC code: MMs01493434
Type: Neutral
Formula: C15H8BrN3O
SMILES:   Brc1cc\2c(NC(=O)/C/2=N\c2cc(ccc2)C#N)cc1
InChI:   InChI=1/C15H8BrN3O/c16-10-4-5-13-12(7-10)14(15(20)19-13)18-11-3-1-2-9(6-11)8-17/h1-7H,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.153 g/mol  logS: -5.40067  SlogP: 3.39368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350721  Sterimol/B1: 2.15973  Sterimol/B2: 2.761  Sterimol/B3: 4.0587
  Sterimol/B4: 6.36891  Sterimol/L: 15.0957 
 
 Surface and Volume Properties
  Accessible surface: 494.618  Positive charged surface: 218.951  Negative charged surface: 275.667  Volume: 259.125
  Hydrophobic surface: 343.001  Hydrophilic surface: 151.617
 
 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.