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


ASINEX-ZINC04141449

 MMsINC code: MMs00310278
Type: Neutral
Formula: C9H10N4O4
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2N(CCO)C
InChI:   InChI=1/C9H10N4O4/c1-12(4-5-14)6-2-3-7(13(15)16)9-8(6)10-17-11-9/h2-3,14H,4-5H2,1H3

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)=153.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: -2.35463  SlogP: 0.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110049  Sterimol/B1: 2.3401  Sterimol/B2: 3.20916  Sterimol/B3: 4.78354
  Sterimol/B4: 5.34546  Sterimol/L: 12.797 
 
 Surface and Volume Properties
  Accessible surface: 411.614  Positive charged surface: 247.261  Negative charged surface: 164.354  Volume: 194.875
  Hydrophobic surface: 189.12  Hydrophilic surface: 222.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.