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IBS-ZINC04869759

 MMsINC code: MMs01903020
Type: Neutral
Formula: C17H19BrN4O2
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1ccc(N(CC)CC)cc1O
InChI:   InChI=1/C17H19BrN4O2/c1-3-22(4-2)15-6-5-12(16(23)8-15)10-20-21-17(24)13-7-14(18)11-19-9-13/h5-11,23H,3-4H2,1-2H3,(H,21,24)/b20-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.269 g/mol  logS: -3.59028  SlogP: 3.1598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875446  Sterimol/B1: 2.0914  Sterimol/B2: 2.79202  Sterimol/B3: 5.90011
  Sterimol/B4: 8.13617  Sterimol/L: 16.7094 
 
 Surface and Volume Properties
  Accessible surface: 605.257  Positive charged surface: 353.864  Negative charged surface: 251.393  Volume: 336
  Hydrophobic surface: 400.46  Hydrophilic surface: 204.797
 
 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.