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


IBS-ZINC05120174

 MMsINC code: MMs01923746
Type: Neutral
Formula: C9H16N6O4
SMILES:   O(CCNc1nc(NCCO)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C9H16N6O4/c1-19-5-3-12-9-13-7(10)6(15(17)18)8(14-9)11-2-4-16/h16H,2-5H2,1H3,(H4,10,11,12,13,14)

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)=23.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.265 g/mol  logS: -1.55613  SlogP: -0.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363121  Sterimol/B1: 2.46776  Sterimol/B2: 3.38929  Sterimol/B3: 3.47664
  Sterimol/B4: 7.5728  Sterimol/L: 14.7722 
 
 Surface and Volume Properties
  Accessible surface: 521.755  Positive charged surface: 401.928  Negative charged surface: 119.827  Volume: 238.125
  Hydrophobic surface: 255.967  Hydrophilic surface: 265.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.