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CHEMBRIDGE-ZINC01199637

 MMsINC code: MMs00686223
Type: Neutral
Formula: C16H16BrN3O2
SMILES:   Brc1cc(C(=O)N\N=C\c2ccc(N(C)C)cc2)c(O)cc1
InChI:   InChI=1/C16H16BrN3O2/c1-20(2)13-6-3-11(4-7-13)10-18-19-16(22)14-9-12(17)5-8-15(14)21/h3-10,21H,1-2H3,(H,19,22)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.227 g/mol  logS: -4.194  SlogP: 2.9846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00404723  Sterimol/B1: 2.43068  Sterimol/B2: 2.50406  Sterimol/B3: 4.52426
  Sterimol/B4: 5.18486  Sterimol/L: 18.7227 
 
 Surface and Volume Properties
  Accessible surface: 586.785  Positive charged surface: 342.853  Negative charged surface: 243.932  Volume: 309.375
  Hydrophobic surface: 475.696  Hydrophilic surface: 111.089
 
 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.