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IBS-ZINC02133130

 MMsINC code: MMs01793406
Type: Neutral
Formula: C19H17N3O5
SMILES:   O=C1N(C(C(=O)NC(C(O)=O)c2ccccc2)C)C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H17N3O5/c1-11(16(23)21-15(18(25)26)12-7-3-2-4-8-12)22-17(24)13-9-5-6-10-14(13)20-19(22)27/h2-11,15H,1H3,(H,20,27)(H,21,23)(H,25,26)/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -4.09543  SlogP: 2.1004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907919  Sterimol/B1: 2.19447  Sterimol/B2: 4.65486  Sterimol/B3: 4.74252
  Sterimol/B4: 6.55851  Sterimol/L: 17.9567 
 
 Surface and Volume Properties
  Accessible surface: 599.997  Positive charged surface: 331.652  Negative charged surface: 268.345  Volume: 325.875
  Hydrophobic surface: 399.809  Hydrophilic surface: 200.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01793407
IBS-ZINC02133130