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


SPECS-ZINC04656436

 MMsINC code: MMs03941502
Type: Neutral
Formula: C9H12N4O3
SMILES:   O(C)c1ncnc(N2CCCC2)c1[N+](=O)[O-]
InChI:   InChI=1/C9H12N4O3/c1-16-9-7(13(14)15)8(10-6-11-9)12-4-2-3-5-12/h6H,2-5H2,1H3

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)=83.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.22 g/mol  logS: -2.23066  SlogP: 0.9936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683731  Sterimol/B1: 2.63548  Sterimol/B2: 3.80255  Sterimol/B3: 4.29876
  Sterimol/B4: 4.86652  Sterimol/L: 12.7474 
 
 Surface and Volume Properties
  Accessible surface: 412.808  Positive charged surface: 305.706  Negative charged surface: 107.103  Volume: 196.25
  Hydrophobic surface: 264.93  Hydrophilic surface: 147.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.