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


NCID-ZINC01735070

 MMsINC code: MMs02357215
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=O)NC=C1CCC(N)C(O)=O
InChI:   InChI=1/C8H11N3O4/c9-5(7(13)14)2-1-4-3-10-8(15)11-6(4)12/h3,5H,1-2,9H2,(H,13,14)(H2,10,11,12,15)/t5-/m1/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)=-3.28432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.19353  SlogP: -1.0982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908662  Sterimol/B1: 2.43781  Sterimol/B2: 2.97048  Sterimol/B3: 3.51445
  Sterimol/B4: 4.92561  Sterimol/L: 12.5498 
 
 Surface and Volume Properties
  Accessible surface: 393.045  Positive charged surface: 239.972  Negative charged surface: 153.072  Volume: 180.625
  Hydrophobic surface: 100.301  Hydrophilic surface: 292.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.