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PUBCHEM-ZINC00369444

 MMsINC code: MMs02665146
Type: Neutral
Formula: C14H16BrN3O2
SMILES:   Brc1c(n(nc1C)Cc1cc(ccc1OC)\C=N\O)C
InChI:   InChI=1/C14H16BrN3O2/c1-9-14(15)10(2)18(17-9)8-12-6-11(7-16-19)4-5-13(12)20-3/h4-7,19H,8H2,1-3H3/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.205 g/mol  logS: -3.07171  SlogP: 3.39384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131844  Sterimol/B1: 2.40194  Sterimol/B2: 5.1647  Sterimol/B3: 5.60693
  Sterimol/B4: 5.61882  Sterimol/L: 14.8733 
 
 Surface and Volume Properties
  Accessible surface: 538.844  Positive charged surface: 326.043  Negative charged surface: 212.802  Volume: 284.125
  Hydrophobic surface: 417.3  Hydrophilic surface: 121.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.