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PUBCHEM-ZINC01025903

 MMsINC code: MMs02759639
Type: Neutral
Formula: C20H16N4O2
SMILES:   o1nc(-c2ccccc2)c(CNC(=O)c2nc3c(nc2)cccc3)c1C
InChI:   InChI=1/C20H16N4O2/c1-13-15(19(24-26-13)14-7-3-2-4-8-14)11-22-20(25)18-12-21-16-9-5-6-10-17(16)23-18/h2-10,12H,11H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -4.10595  SlogP: 3.78962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134171  Sterimol/B1: 2.09059  Sterimol/B2: 4.39547  Sterimol/B3: 4.99645
  Sterimol/B4: 9.94283  Sterimol/L: 16.3275 
 
 Surface and Volume Properties
  Accessible surface: 599.955  Positive charged surface: 333.268  Negative charged surface: 266.687  Volume: 327.625
  Hydrophobic surface: 488.741  Hydrophilic surface: 111.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.