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NIH-ZINC04167841

MMsINC code: MMs02533067

Type: Tautomer
Formula: C15H16N2O4
SMILES:   OC=1CC(CC(=O)C=1\C=N\c1ncccc1C(O)=O)(C)C
InChI:   InChI=1/C15H16N2O4/c1-15(2)6-11(18)10(12(19)7-15)8-17-13-9(14(20)21)4-3-5-16-13/h3-5,8,18H,6-7H2,1-2H3,(H,20,21)/b17-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.4678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.22997  SlogP: 2.6833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0440699  Sterimol/B1: 3.0329  Sterimol/B2: 3.80512  Sterimol/B3: 4.74507
  Sterimol/B4: 5.13297  Sterimol/L: 15.1112 
 
 Surface and Volume Properties
  Accessible surface: 499.541  Positive charged surface: 337.734  Negative charged surface: 161.807  Volume: 265.125
  Hydrophobic surface: 292.6  Hydrophilic surface: 206.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02533066
NIH-ZINC04167841