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NCID-ZINC01639378

 MMsINC code: MMs02281649
Type: Neutral
Formula: C16H14BrN3O
SMILES:   BrCC(=O)Nc1c2c(nc(cc2)C)c2nc(ccc2c1)C
InChI:   InChI=1/C16H14BrN3O/c1-9-3-5-11-7-13(20-14(21)8-17)12-6-4-10(2)19-16(12)15(11)18-9/h3-7H,8H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.212 g/mol  logS: -4.48436  SlogP: 3.73324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0191631  Sterimol/B1: 2.57384  Sterimol/B2: 2.8754  Sterimol/B3: 3.50155
  Sterimol/B4: 8.60968  Sterimol/L: 14.8107 
 
 Surface and Volume Properties
  Accessible surface: 549.705  Positive charged surface: 290.053  Negative charged surface: 248.467  Volume: 288.625
  Hydrophobic surface: 392.193  Hydrophilic surface: 157.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.