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CHEMBRIDGE-ZINC04996791

 MMsINC code: MMs00824102
Type: Neutral
Formula: C21H18N4O3
SMILES:   Oc1ccc(N=Nc2ccccc2)cc1\C=N\NC(=O)C(O)c1ccccc1
InChI:   InChI=1/C21H18N4O3/c26-19-12-11-18(24-23-17-9-5-2-6-10-17)13-16(19)14-22-25-21(28)20(27)15-7-3-1-4-8-15/h1-14,20,26-27H,(H,25,28)/b22-14+,24-23+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=131.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -4.86646  SlogP: 4.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301612  Sterimol/B1: 2.74045  Sterimol/B2: 2.79718  Sterimol/B3: 5.21312
  Sterimol/B4: 7.82586  Sterimol/L: 20.0676 
 
 Surface and Volume Properties
  Accessible surface: 676.602  Positive charged surface: 377.131  Negative charged surface: 299.471  Volume: 354.375
  Hydrophobic surface: 537.733  Hydrophilic surface: 138.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.