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IBS-ZINC05026699

 MMsINC code: MMs01914924
Type: Tautomer
Formula: C13H19N3O4
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(/NCCCO)\CC
InChI:   InChI=1/C13H19N3O4/c1-3-7-16-12(19)10(11(18)15-13(16)20)9(4-2)14-6-5-8-17/h3,14,17H,1,4-8H2,2H3,(H,15,18,20)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.84319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -1.47429  SlogP: -0.1131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433043  Sterimol/B1: 2.36187  Sterimol/B2: 2.54601  Sterimol/B3: 3.53355
  Sterimol/B4: 7.30424  Sterimol/L: 16.1371 
 
 Surface and Volume Properties
  Accessible surface: 514.016  Positive charged surface: 350.431  Negative charged surface: 163.586  Volume: 264
  Hydrophobic surface: 261.413  Hydrophilic surface: 252.603
 
 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:


MMs01914923
IBS-ZINC05026699