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


IBS-ZINC04764874

 MMsINC code: MMs01892139
Type: Neutral
Formula: C9H10N4O3
SMILES:   O=[N+]([O-])C=1C=CC2=NC([N+]([O-])=C2C=1N)(C)C
InChI:   InChI=1/C9H10N4O3/c1-9(2)11-5-3-4-6(13(15)16)7(10)8(5)12(9)14/h3-4H,10H2,1-2H3

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)=83.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.204 g/mol  logS: -3.37894  SlogP: 0.1452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102968  Sterimol/B1: 2.37086  Sterimol/B2: 4.07258  Sterimol/B3: 4.67033
  Sterimol/B4: 4.88012  Sterimol/L: 11.8562 
 
 Surface and Volume Properties
  Accessible surface: 395.682  Positive charged surface: 197.758  Negative charged surface: 197.923  Volume: 189.125
  Hydrophobic surface: 189.034  Hydrophilic surface: 206.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.