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PUBCHEM-ZINC04742826

 MMsINC code: MMs03164910
Type: Neutral
Formula: C21H19N3O4
SMILES:   O=C1N(CC(=O)NCC(OC)=O)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H19N3O4/c1-28-19(26)11-23-18(25)12-24-20(14-7-2-3-8-15(14)21(24)27)16-10-22-17-9-5-4-6-13(16)17/h2-10,20,22H,11-12H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.18596  SlogP: 2.0978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110072  Sterimol/B1: 3.58325  Sterimol/B2: 4.90952  Sterimol/B3: 6.07463
  Sterimol/B4: 6.98062  Sterimol/L: 16.9891 
 
 Surface and Volume Properties
  Accessible surface: 640.238  Positive charged surface: 397.394  Negative charged surface: 239.284  Volume: 353.375
  Hydrophobic surface: 468.044  Hydrophilic surface: 172.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.