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CHEMBRIDGE-ZINC00309950

 MMsINC code: MMs00606033
Type: Neutral
Formula: C14H14BrN3O2
SMILES:   Brc1cc(ccc1OC)C(=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C14H14BrN3O2/c1-8-6-9(2)17-14(16-8)18-13(19)10-4-5-12(20-3)11(15)7-10/h4-7H,1-3H3,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.189 g/mol  logS: -4.62702  SlogP: 3.11684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00769962  Sterimol/B1: 2.08623  Sterimol/B2: 2.51229  Sterimol/B3: 2.51522
  Sterimol/B4: 8.238  Sterimol/L: 16.7196 
 
 Surface and Volume Properties
  Accessible surface: 545.329  Positive charged surface: 316.361  Negative charged surface: 228.968  Volume: 280.25
  Hydrophobic surface: 474.206  Hydrophilic surface: 71.123
 
 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.