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


NCID-ZINC01629752

 MMsINC code: MMs02275169
Type: Neutral
Formula: C11H14N4O5
SMILES:   O(C)C1=Nc2nc(cnc2C(=O)N1C)C(O)C(O)CO
InChI:   InChI=1/C11H14N4O5/c1-15-10(19)7-9(14-11(15)20-2)13-5(3-12-7)8(18)6(17)4-16/h3,6,8,16-18H,4H2,1-2H3/t6-,8-/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)=80.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: 0.37096  SlogP: -1.3218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447061  Sterimol/B1: 2.79126  Sterimol/B2: 3.909  Sterimol/B3: 3.92249
  Sterimol/B4: 5.97976  Sterimol/L: 14.4605 
 
 Surface and Volume Properties
  Accessible surface: 490.718  Positive charged surface: 390.208  Negative charged surface: 100.51  Volume: 240
  Hydrophobic surface: 277.042  Hydrophilic surface: 213.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.