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PUBCHEM-ZINC06363435

 MMsINC code: MMs03687638
Type: Neutral
Formula: C16H12BrN3O2
SMILES:   BrC=1C=CC2=NC(=O)C(Nc3ccc(NC(=O)C)cc3)=C2C=1
InChI:   InChI=1/C16H12BrN3O2/c1-9(21)18-11-3-5-12(6-4-11)19-15-13-8-10(17)2-7-14(13)20-16(15)22/h2-8H,1H3,(H,18,21)(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.195 g/mol  logS: -5.25358  SlogP: 3.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577296  Sterimol/B1: 3.57806  Sterimol/B2: 3.61663  Sterimol/B3: 4.4412
  Sterimol/B4: 4.91314  Sterimol/L: 16.9908 
 
 Surface and Volume Properties
  Accessible surface: 547.777  Positive charged surface: 255.613  Negative charged surface: 292.164  Volume: 290.125
  Hydrophobic surface: 405.297  Hydrophilic surface: 142.48
 
 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.