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


NCID-ZINC05339781

 MMsINC code: MMs02452661
Type: Neutral
Formula: C10H12N4O6
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N(CCO)CCO
InChI:   InChI=1/C10H12N4O6/c15-5-3-12(4-6-16)8-2-1-7(13(17)18)9-10(8)14(19)20-11-9/h1-2,15-16H,3-6H2

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)=193.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.228 g/mol  logS: -2.48538  SlogP: -0.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244458  Sterimol/B1: 2.48876  Sterimol/B2: 3.78242  Sterimol/B3: 4.27345
  Sterimol/B4: 5.75101  Sterimol/L: 12.5838 
 
 Surface and Volume Properties
  Accessible surface: 447.121  Positive charged surface: 251.166  Negative charged surface: 195.955  Volume: 226.25
  Hydrophobic surface: 212.222  Hydrophilic surface: 234.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.