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


IFLAB-ZINC02472781

 MMsINC code: MMs01991789
Type: Neutral
Formula: C10H12N4O5
SMILES:   O(C(n1nnc2c1cccc2[N+](=O)[O-])CO)CCO
InChI:   InChI=1/C10H12N4O5/c15-4-5-19-9(6-16)13-7-2-1-3-8(14(17)18)10(7)11-12-13/h1-3,9,15-16H,4-6H2/t9-/m0/s1

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)=84.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.229 g/mol  logS: -1.45919  SlogP: -0.0652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151714  Sterimol/B1: 2.50822  Sterimol/B2: 3.581  Sterimol/B3: 4.83532
  Sterimol/B4: 6.39857  Sterimol/L: 14.4353 
 
 Surface and Volume Properties
  Accessible surface: 474.65  Positive charged surface: 275.959  Negative charged surface: 198.692  Volume: 224.125
  Hydrophobic surface: 251.428  Hydrophilic surface: 223.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.