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PUBCHEM-ZINC00610401

 MMsINC code: MMs02712335
Type: Neutral
Formula: C14H12BrN3O2
SMILES:   Brc1ccc(nc1)NC(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C14H12BrN3O2/c1-9(19)10-3-2-4-12(7-10)17-14(20)18-13-6-5-11(15)8-16-13/h2-8H,1H3,(H2,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.173 g/mol  logS: -3.70783  SlogP: 3.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210896  Sterimol/B1: 2.41645  Sterimol/B2: 2.72923  Sterimol/B3: 3.16476
  Sterimol/B4: 6.872  Sterimol/L: 15.9184 
 
 Surface and Volume Properties
  Accessible surface: 528.475  Positive charged surface: 269.726  Negative charged surface: 258.749  Volume: 269.125
  Hydrophobic surface: 412.994  Hydrophilic surface: 115.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.