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PUBCHEM-ZINC06013719

 MMsINC code: MMs03488229
Type: Neutral
Formula: C25H21BrN4O
SMILES:   Brc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)N(\N=C(/C)\c1ccccc1O)C
InChI:   InChI=1/C25H21BrN4O/c1-17(21-10-6-7-11-24(21)31)29-30(2)25-27-22(18-8-4-3-5-9-18)16-23(28-25)19-12-14-20(26)15-13-19/h3-16,31H,1-2H3/b29-17-

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Potential Energy
Epot(MMFF94)=129.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.374 g/mol  logS: -8.41205  SlogP: 6.1391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106377  Sterimol/B1: 3.37839  Sterimol/B2: 5.38105  Sterimol/B3: 6.43727
  Sterimol/B4: 9.75404  Sterimol/L: 14.8253 
 
 Surface and Volume Properties
  Accessible surface: 715.029  Positive charged surface: 349.262  Negative charged surface: 355.431  Volume: 422.5
  Hydrophobic surface: 645.12  Hydrophilic surface: 69.909
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.