logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06524732

 MMsINC code: MMs03782784
Type: Neutral
Formula: C13H19N3O4
SMILES:   O1C(N2C=CC(=O)NC2=O)C(N2CCCC2)CC1CO
InChI:   InChI=1/C13H19N3O4/c17-8-9-7-10(15-4-1-2-5-15)12(20-9)16-6-3-11(18)14-13(16)19/h3,6,9-10,12,17H,1-2,4-5,7-8H2,(H,14,18,19)/t9-,10+,12+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=31.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -0.92877  SlogP: -0.3764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176019  Sterimol/B1: 2.80772  Sterimol/B2: 3.37053  Sterimol/B3: 4.15802
  Sterimol/B4: 8.79381  Sterimol/L: 12.6509 
 
 Surface and Volume Properties
  Accessible surface: 485.105  Positive charged surface: 346.258  Negative charged surface: 138.848  Volume: 257.5
  Hydrophobic surface: 311.427  Hydrophilic surface: 173.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03782785
PUBCHEM-ZINC06524732