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ASINEX-ZINC00908371

 MMsINC code: MMs00215955
Type: Neutral
Formula: C21H17N3O4
SMILES:   o1c2cccnc2nc1-c1ccc(NC(=O)COc2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H17N3O4/c1-26-16-8-10-17(11-9-16)27-13-19(25)23-15-6-4-14(5-7-15)21-24-20-18(28-21)3-2-12-22-20/h2-12H,13H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.384 g/mol  logS: -7.24922  SlogP: 3.9159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00649609  Sterimol/B1: 2.48869  Sterimol/B2: 3.10589  Sterimol/B3: 3.93068
  Sterimol/B4: 4.78688  Sterimol/L: 24.1336 
 
 Surface and Volume Properties
  Accessible surface: 661.779  Positive charged surface: 430.334  Negative charged surface: 231.445  Volume: 347.375
  Hydrophobic surface: 534.821  Hydrophilic surface: 126.958
 
 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.