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PUBCHEM-ZINC05631681

 MMsINC code: MMs03329599
Type: Tautomer
Formula: C15H16N2O4
SMILES:   OC(=O)C(N/C(/O)=C/C(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H16N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-6,8,13,16-17,19H,7H2,1H3,(H,20,21)/b14-6-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.04716  SlogP: 1.74157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185137  Sterimol/B1: 3.18606  Sterimol/B2: 3.54978  Sterimol/B3: 4.04468
  Sterimol/B4: 8.87259  Sterimol/L: 12.0784 
 
 Surface and Volume Properties
  Accessible surface: 508.814  Positive charged surface: 299.628  Negative charged surface: 206.91  Volume: 267.75
  Hydrophobic surface: 312.854  Hydrophilic surface: 195.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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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Parent related molecule:


MMs03329595
PUBCHEM-ZINC05631681