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PUBCHEM-ZINC00967863

 MMsINC code: MMs02746095
Type: Neutral
Formula: C20H15N3O2
SMILES:   Oc1ccccc1-c1nc(nn1-c1ccccc1)-c1ccccc1O
InChI:   InChI=1/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -6.34867  SlogP: 4.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591019  Sterimol/B1: 2.80987  Sterimol/B2: 3.14502  Sterimol/B3: 3.73704
  Sterimol/B4: 9.08177  Sterimol/L: 14.7657 
 
 Surface and Volume Properties
  Accessible surface: 569.354  Positive charged surface: 329.162  Negative charged surface: 240.192  Volume: 313.75
  Hydrophobic surface: 471.664  Hydrophilic surface: 97.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.