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CHEMDIV-ZINC03907803

 MMsINC code: MMs00919856
Type: Neutral
Formula: C20H16N4O3
SMILES:   o1nc(cc1-c1ccc(O)cc1)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C20H16N4O3/c1-13-11-19(24(22-13)15-5-3-2-4-6-15)21-20(26)17-12-18(27-23-17)14-7-9-16(25)10-8-14/h2-12,25H,1H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.373 g/mol  logS: -4.96593  SlogP: 3.79362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100491  Sterimol/B1: 2.1989  Sterimol/B2: 2.69833  Sterimol/B3: 2.84292
  Sterimol/B4: 10.1707  Sterimol/L: 18.4339 
 
 Surface and Volume Properties
  Accessible surface: 623.594  Positive charged surface: 327.596  Negative charged surface: 295.999  Volume: 331.75
  Hydrophobic surface: 498.199  Hydrophilic surface: 125.395
 
 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.