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


NCID-ZINC01682039

 MMsINC code: MMs02315867
Type: Neutral
Formula: C9H15N3O4
SMILES:   O=C1NC(=O)NC=C1CN(CCO)CCO
InChI:   InChI=1/C9H15N3O4/c13-3-1-12(2-4-14)6-7-5-10-9(16)11-8(7)15/h5,13-14H,1-4,6H2,(H2,10,11,15,16)

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)=34.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.236 g/mol  logS: 0.08455  SlogP: -2.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169022  Sterimol/B1: 2.59491  Sterimol/B2: 2.98264  Sterimol/B3: 3.89581
  Sterimol/B4: 6.05607  Sterimol/L: 11.8677 
 
 Surface and Volume Properties
  Accessible surface: 421.942  Positive charged surface: 314.516  Negative charged surface: 107.426  Volume: 204.5
  Hydrophobic surface: 188.57  Hydrophilic surface: 233.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02315868
NCID-ZINC01682039