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PUBCHEM-ZINC02597741

 MMsINC code: MMs02905531
Type: Neutral
Formula: C25H20BrN5O3
SMILES:   Brc1ccc(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OC)cc2)-c2ccccc2)cc1
InChI:   InChI=1/C25H20BrN5O3/c1-34-22-13-7-17(8-14-22)23-18(16-31(30-23)21-5-3-2-4-6-21)15-27-29-25(33)24(32)28-20-11-9-19(26)10-12-20/h2-16H,1H3,(H,28,32)(H,29,33)/b27-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.371 g/mol  logS: -7.45654  SlogP: 4.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175201  Sterimol/B1: 2.36861  Sterimol/B2: 2.51056  Sterimol/B3: 3.8827
  Sterimol/B4: 9.74848  Sterimol/L: 23.7285 
 
 Surface and Volume Properties
  Accessible surface: 776.99  Positive charged surface: 407.737  Negative charged surface: 369.253  Volume: 445
  Hydrophobic surface: 636.661  Hydrophilic surface: 140.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.