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ASINEX-ZINC00896551

 MMsINC code: MMs00211361
Type: Neutral
Formula: C21H17N3O4
SMILES:   o1c2cccnc2nc1-c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1
InChI:   InChI=1/C21H17N3O4/c1-26-16-10-14(11-17(12-16)27-2)20(25)23-15-7-5-13(6-8-15)21-24-19-18(28-21)4-3-9-22-19/h3-12H,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.384 g/mol  logS: -7.22278  SlogP: 4.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00905684  Sterimol/B1: 2.2639  Sterimol/B2: 2.43386  Sterimol/B3: 3.25288
  Sterimol/B4: 6.96772  Sterimol/L: 21.0631 
 
 Surface and Volume Properties
  Accessible surface: 642.187  Positive charged surface: 432.898  Negative charged surface: 209.289  Volume: 345.75
  Hydrophobic surface: 522.705  Hydrophilic surface: 119.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.