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PUBCHEM-ZINC05964800

 MMsINC code: MMs03465175
Type: Neutral
Formula: C13H19N3O5
SMILES:   O1C(CO)C(NC(=O)CC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H19N3O5/c1-3-10(18)14-8-4-11(21-9(8)6-17)16-5-7(2)12(19)15-13(16)20/h5,8-9,11,17H,3-4,6H2,1-2H3,(H,14,18)(H,15,19,20)/t8-,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.311 g/mol  logS: -0.87715  SlogP: -0.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098338  Sterimol/B1: 2.25661  Sterimol/B2: 3.37248  Sterimol/B3: 3.78877
  Sterimol/B4: 8.5113  Sterimol/L: 15.3263 
 
 Surface and Volume Properties
  Accessible surface: 532.997  Positive charged surface: 364.466  Negative charged surface: 168.531  Volume: 268.5
  Hydrophobic surface: 308.062  Hydrophilic surface: 224.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.