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CHEMBRIDGE-ZINC01207333

 MMsINC code: MMs00687878
Type: Neutral
Formula: C19H17BrN4O4
SMILES:   Brc1cc(C(=O)N\N=C\c2c[nH]nc2-c2ccc(OC)cc2OC)c(O)cc1
InChI:   InChI=1/C19H17BrN4O4/c1-27-13-4-5-14(17(8-13)28-2)18-11(9-21-23-18)10-22-24-19(26)15-7-12(20)3-6-16(15)25/h3-10,25H,1-2H3,(H,21,23)(H,24,26)/b22-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.273 g/mol  logS: -5.19857  SlogP: 3.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112939  Sterimol/B1: 2.47536  Sterimol/B2: 2.54317  Sterimol/B3: 5.85157
  Sterimol/B4: 10.658  Sterimol/L: 15.3914 
 
 Surface and Volume Properties
  Accessible surface: 643.796  Positive charged surface: 396.298  Negative charged surface: 247.498  Volume: 366
  Hydrophobic surface: 465.283  Hydrophilic surface: 178.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.