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PUBCHEM-ZINC05930276

 MMsINC code: MMs03449007
Type: Neutral
Formula: C14H17N3O4
SMILES:   O=C1NC(=O)N(COCCO)C(Nc2ccccc2)=C1C
InChI:   InChI=1/C14H17N3O4/c1-10-12(15-11-5-3-2-4-6-11)17(9-21-8-7-18)14(20)16-13(10)19/h2-6,15,18H,7-9H2,1H3,(H,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -1.91517  SlogP: 0.8482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214486  Sterimol/B1: 2.29394  Sterimol/B2: 3.87239  Sterimol/B3: 6.08277
  Sterimol/B4: 6.50238  Sterimol/L: 13.8788 
 
 Surface and Volume Properties
  Accessible surface: 504.112  Positive charged surface: 326.307  Negative charged surface: 177.805  Volume: 266.125
  Hydrophobic surface: 324.38  Hydrophilic surface: 179.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.