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PUBCHEM-ZINC05819344

 MMsINC code: MMs03398447
Type: Neutral
Formula: C21H17N3O2
SMILES:   OC(=O)C1NC(c2nc[nH]c2C1)c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C21H17N3O2/c25-21(26)17-10-16-19(23-11-22-16)20(24-17)18-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)18/h1-9,11,17,20,24H,10H2,(H,22,23)(H,25,26)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -5.73881  SlogP: 3.49987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205932  Sterimol/B1: 2.95826  Sterimol/B2: 3.9601  Sterimol/B3: 5.45097
  Sterimol/B4: 9.40335  Sterimol/L: 12.7629 
 
 Surface and Volume Properties
  Accessible surface: 548.754  Positive charged surface: 344.886  Negative charged surface: 186.585  Volume: 318.25
  Hydrophobic surface: 418.304  Hydrophilic surface: 130.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.