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IBS-ZINC02370603

 MMsINC code: MMs01845753
Type: Neutral
Formula: C20H17N3O5
SMILES:   O=C1N(Cc2ccccc2)C(=O)NC(=O)C1C(Nc1ccc(cc1)C(O)=O)=C
InChI:   InChI=1/C20H17N3O5/c1-12(21-15-9-7-14(8-10-15)19(26)27)16-17(24)22-20(28)23(18(16)25)11-13-5-3-2-4-6-13/h2-10,16,21H,1,11H2,(H,26,27)(H,22,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.06816  SlogP: 2.4716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756266  Sterimol/B1: 2.31436  Sterimol/B2: 4.25114  Sterimol/B3: 5.24789
  Sterimol/B4: 5.99438  Sterimol/L: 18.6903 
 
 Surface and Volume Properties
  Accessible surface: 607.778  Positive charged surface: 331.877  Negative charged surface: 275.901  Volume: 339.125
  Hydrophobic surface: 356.761  Hydrophilic surface: 251.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01845754
IBS-ZINC02370603