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CHEMDIV-ZINC00082032

 MMsINC code: MMs00831309
Type: Tautomer
Formula: C13H14N2O4
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCO)C1=O)c1cccnc1
InChI:   InChI=1/C13H14N2O4/c1-8(17)10-11(9-3-2-4-14-7-9)15(5-6-16)13(19)12(10)18/h2-4,7,11,16-17H,5-6H2,1H3/b10-8+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -0.64138  SlogP: 0.4538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236586  Sterimol/B1: 2.31747  Sterimol/B2: 3.36519  Sterimol/B3: 3.7
  Sterimol/B4: 8.59105  Sterimol/L: 11.2381 
 
 Surface and Volume Properties
  Accessible surface: 461.529  Positive charged surface: 319.57  Negative charged surface: 141.959  Volume: 239
  Hydrophobic surface: 295.924  Hydrophilic surface: 165.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00831307
CHEMDIV-ZINC00082032