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IBS-ZINC02381170

 MMsINC code: MMs01848036
Type: Neutral
Formula: C25H21N5O4
SMILES:   O(C)c1ccc(cc1COc1ncccc1)\C=N/N1C=Nc2c([nH]c3cc(OC)ccc23)C1=O
InChI:   InChI=1/C25H21N5O4/c1-32-18-7-8-19-20(12-18)29-24-23(19)27-15-30(25(24)31)28-13-16-6-9-21(33-2)17(11-16)14-34-22-5-3-4-10-26-22/h3-13,15,29H,14H2,1-2H3/b28-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.474 g/mol  logS: -5.40386  SlogP: 4.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349999  Sterimol/B1: 3.33181  Sterimol/B2: 3.48077  Sterimol/B3: 4.05264
  Sterimol/B4: 7.73495  Sterimol/L: 22.5336 
 
 Surface and Volume Properties
  Accessible surface: 746.867  Positive charged surface: 512.458  Negative charged surface: 229.901  Volume: 416.5
  Hydrophobic surface: 583.692  Hydrophilic surface: 163.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.