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


IFLAB-ZINC04140227

 MMsINC code: MMs02022283
Type: Neutral
Formula: C9H16N6O3
SMILES:   O(CCCNc1nc(NC)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C9H16N6O3/c1-11-8-6(15(16)17)7(10)13-9(14-8)12-4-3-5-18-2/h3-5H2,1-2H3,(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)=9.74213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.266 g/mol  logS: -1.96044  SlogP: 0.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192383  Sterimol/B1: 1.969  Sterimol/B2: 2.86448  Sterimol/B3: 2.86466
  Sterimol/B4: 7.77567  Sterimol/L: 15.8132 
 
 Surface and Volume Properties
  Accessible surface: 503.305  Positive charged surface: 392.898  Negative charged surface: 110.407  Volume: 233.25
  Hydrophobic surface: 284.734  Hydrophilic surface: 218.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.