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


ASINEX-ZINC00182954

 MMsINC code: MMs00086871
Type: Ionized
Formula: C7H7N2O4-
SMILES:   O=C1NC(=O)N(C=C1)CCC(=O)[O-]
InChI:   InChI=1/C7H8N2O4/c10-5-1-3-9(7(13)8-5)4-2-6(11)12/h1,3H,2,4H2,(H,11,12)(H,8,10,13)/p-1

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)=-26.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.143 g/mol  logS: -0.44527  SlogP: -1.8081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890783  Sterimol/B1: 2.44184  Sterimol/B2: 2.93329  Sterimol/B3: 3.01702
  Sterimol/B4: 5.41192  Sterimol/L: 12.0334 
 
 Surface and Volume Properties
  Accessible surface: 349.086  Positive charged surface: 174.582  Negative charged surface: 174.504  Volume: 150.75
  Hydrophobic surface: 127.228  Hydrophilic surface: 221.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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
  search links for this molecule:  
   
Parent related molecule:


MMs00086870
ASINEX-ZINC00182954