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PUBCHEM-ZINC06583882

 MMsINC code: MMs03809033
Type: Neutral
Formula: C21H14N6O3
SMILES:   Oc1n(NC(=O)N=N)c(O)c2c1c1c3c([nH]c1c1[nH]c4c(c12)cccc4)cccc3
InChI:   InChI=1/C21H14N6O3/c22-25-21(30)26-27-19(28)15-13-9-5-1-3-7-11(9)23-17(13)18-14(16(15)20(27)29)10-6-2-4-8-12(10)24-18/h1-8,22-24,28-29H,(H,26,30)/b25-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.382 g/mol  logS: -6.25763  SlogP: 5.01597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254508  Sterimol/B1: 2.88358  Sterimol/B2: 3.25513  Sterimol/B3: 5.26792
  Sterimol/B4: 9.83132  Sterimol/L: 15.5196 
 
 Surface and Volume Properties
  Accessible surface: 608.04  Positive charged surface: 287.447  Negative charged surface: 284.671  Volume: 346
  Hydrophobic surface: 368.138  Hydrophilic surface: 239.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.