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PUBCHEM-ZINC06864823

 MMsINC code: MMs03882973
Type: Neutral
Formula: C19H17N3O4
SMILES:   OC(=O)C(NC(=O)c1ccccc1C(=O)N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H17N3O4/c20-17(23)13-6-1-2-7-14(13)18(24)22-16(19(25)26)9-11-10-21-15-8-4-3-5-12(11)15/h1-8,10,16,21H,9H2,(H2,20,23)(H,22,24)(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -3.89824  SlogP: 1.69247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320678  Sterimol/B1: 2.30823  Sterimol/B2: 3.65464  Sterimol/B3: 7.09115
  Sterimol/B4: 8.70639  Sterimol/L: 12.502 
 
 Surface and Volume Properties
  Accessible surface: 558.068  Positive charged surface: 331.004  Negative charged surface: 224.555  Volume: 318.875
  Hydrophobic surface: 326.869  Hydrophilic surface: 231.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03882974
PUBCHEM-ZINC06864823