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


NCID-ZINC01718427

 MMsINC code: MMs02343789
Type: Neutral
Formula: C9H14N6O2
SMILES:   OCCNc1nc(nc2n[nH]cc12)NCCO
InChI:   InChI=1/C9H14N6O2/c16-3-1-10-7-6-5-12-15-8(6)14-9(13-7)11-2-4-17/h5,16-17H,1-4H2,(H3,10,11,12,13,14,15)

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)=22.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.251 g/mol  logS: -1.4358  SlogP: -0.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311984  Sterimol/B1: 2.64213  Sterimol/B2: 2.75637  Sterimol/B3: 3.33613
  Sterimol/B4: 7.62286  Sterimol/L: 13.9175 
 
 Surface and Volume Properties
  Accessible surface: 470.25  Positive charged surface: 365.198  Negative charged surface: 99.2167  Volume: 217.5
  Hydrophobic surface: 193.851  Hydrophilic surface: 276.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.