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


NCID-ZINC05707200

 MMsINC code: MMs02488051
Type: Neutral
Formula: C5H6N4O4
SMILES:   O=C1NC(=O)NC(NC)=C1[N+](=O)[O-]
InChI:   InChI=1/C5H6N4O4/c1-6-3-2(9(12)13)4(10)8-5(11)7-3/h1H3,(H3,6,7,8,10,11)

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)=-1.54295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.127 g/mol  logS: -1.36101  SlogP: -1.509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216515  Sterimol/B1: 2.3206  Sterimol/B2: 2.42301  Sterimol/B3: 4.47113
  Sterimol/B4: 5.19418  Sterimol/L: 9.93245 
 
 Surface and Volume Properties
  Accessible surface: 324.116  Positive charged surface: 186.222  Negative charged surface: 137.893  Volume: 137.75
  Hydrophobic surface: 82.0154  Hydrophilic surface: 242.1006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.