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


IFLAB-ZINC02712780

 MMsINC code: MMs01999687
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)NCC(O)C
InChI:   InChI=1/C9H13N3O4/c1-5(13)4-10-7(14)2-6-3-8(15)12-9(16)11-6/h3,5,13H,2,4H2,1H3,(H,10,14)(H2,11,12,15,16)/t5-/m0/s1

Download   format file 
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)=-4.49988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.89101  SlogP: -1.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664173  Sterimol/B1: 2.41535  Sterimol/B2: 3.59979  Sterimol/B3: 4.16296
  Sterimol/B4: 4.18408  Sterimol/L: 14.3128 
 
 Surface and Volume Properties
  Accessible surface: 435.688  Positive charged surface: 282.617  Negative charged surface: 153.07  Volume: 199.875
  Hydrophobic surface: 173  Hydrophilic surface: 262.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.