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PUBCHEM-ZINC06079636

 MMsINC code: MMs03532202
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C1N(Cc2ncccc2)C(=O)C2C1C(NC2C(O)=O)c1ccccc1C
InChI:   InChI=1/C20H19N3O4/c1-11-6-2-3-8-13(11)16-14-15(17(22-16)20(26)27)19(25)23(18(14)24)10-12-7-4-5-9-21-12/h2-9,14-17,22H,10H2,1H3,(H,26,27)/t14-,15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -2.52235  SlogP: 1.65082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138856  Sterimol/B1: 2.2598  Sterimol/B2: 2.4529  Sterimol/B3: 5.82188
  Sterimol/B4: 7.69376  Sterimol/L: 15.3254 
 
 Surface and Volume Properties
  Accessible surface: 565.343  Positive charged surface: 344.349  Negative charged surface: 220.994  Volume: 332.125
  Hydrophobic surface: 412.828  Hydrophilic surface: 152.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03532203
PUBCHEM-ZINC06079636