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IBS-ZINC05025163

 MMsINC code: MMs01913299
Type: Tautomer
Formula: C12H17N3O4
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(/NCCO)\CC
InChI:   InChI=1/C12H17N3O4/c1-3-6-15-11(18)9(10(17)14-12(15)19)8(4-2)13-5-7-16/h3,13,16H,1,4-7H2,2H3,(H,14,17,19)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.27252  SlogP: -0.5032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577402  Sterimol/B1: 2.25116  Sterimol/B2: 2.53556  Sterimol/B3: 3.62306
  Sterimol/B4: 7.42246  Sterimol/L: 14.052 
 
 Surface and Volume Properties
  Accessible surface: 484.198  Positive charged surface: 328.24  Negative charged surface: 155.959  Volume: 244.625
  Hydrophobic surface: 233.258  Hydrophilic surface: 250.94
 
 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:


MMs01913298
IBS-ZINC05025163