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IBS-ZINC05025153

 MMsINC code: MMs01913289
Type: Tautomer
Formula: C14H21N3O4
SMILES:   O=C\1N(C2CCCCC2)C(=O)NC(=O)/C/1=C(/NCCO)\C
InChI:   InChI=1/C14H21N3O4/c1-9(15-7-8-18)11-12(19)16-14(21)17(13(11)20)10-5-3-2-4-6-10/h10,15,18H,2-8H2,1H3,(H,16,19,21)/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -2.04566  SlogP: 0.2534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588884  Sterimol/B1: 1.969  Sterimol/B2: 3.51985  Sterimol/B3: 3.77437
  Sterimol/B4: 6.63355  Sterimol/L: 16.3384 
 
 Surface and Volume Properties
  Accessible surface: 516.546  Positive charged surface: 381.096  Negative charged surface: 135.45  Volume: 272.75
  Hydrophobic surface: 345.271  Hydrophilic surface: 171.275
 
 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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Parent related molecule:


MMs01913288
IBS-ZINC05025153