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PUBCHEM-ZINC03848980

 MMsINC code: MMs03077814
Type: Neutral
Formula: C14H15N3O4
SMILES:   O(C)c1ccc(cc1CC=1C(=O)NC(=NC=1O)N)C(=O)C
InChI:   InChI=1/C14H15N3O4/c1-7(18)8-3-4-11(21-2)9(5-8)6-10-12(19)16-14(15)17-13(10)20/h3-5H,6H2,1-2H3,(H4,15,16,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -2.77871  SlogP: 0.65437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132439  Sterimol/B1: 2.608  Sterimol/B2: 3.20039  Sterimol/B3: 4.93185
  Sterimol/B4: 7.55919  Sterimol/L: 13.9296 
 
 Surface and Volume Properties
  Accessible surface: 497.885  Positive charged surface: 356.558  Negative charged surface: 141.327  Volume: 259.25
  Hydrophobic surface: 264.428  Hydrophilic surface: 233.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.