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PUBCHEM-ZINC03024111

 MMsINC code: MMs02981709
Type: Neutral
Formula: C14H12BrN3O2
SMILES:   Brc1cc(C)c(O)c(c1)\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C14H12BrN3O2/c1-9-5-12(15)6-11(13(9)19)8-17-18-14(20)10-3-2-4-16-7-10/h2-8,19H,1H3,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.173 g/mol  logS: -3.16892  SlogP: 2.62202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00404671  Sterimol/B1: 2.0762  Sterimol/B2: 2.10445  Sterimol/B3: 2.50551
  Sterimol/B4: 7.35324  Sterimol/L: 16.9162 
 
 Surface and Volume Properties
  Accessible surface: 530.24  Positive charged surface: 297.447  Negative charged surface: 232.793  Volume: 269.625
  Hydrophobic surface: 418.635  Hydrophilic surface: 111.605
 
 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.