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


NCID-ZINC05573657

 MMsINC code: MMs02476796
Type: Ionized
Formula: C11H11N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc2-c3n(ncn3)C=Nc12
InChI:   InChI=1/C11H11N6O4/c18-2-6-7(19)8(20)11(21-6)17-10-5(1-14-17)9-12-3-15-16(9)4-13-10/h1,3-4,6-8,11,18-19H,2H2/q-1/t6-,7+,8-,11-/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)=89.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.247 g/mol  logS: -1.39719  SlogP: -1.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649486  Sterimol/B1: 2.49122  Sterimol/B2: 2.85781  Sterimol/B3: 3.4905
  Sterimol/B4: 6.36892  Sterimol/L: 14.1616 
 
 Surface and Volume Properties
  Accessible surface: 465.185  Positive charged surface: 309.551  Negative charged surface: 155.634  Volume: 235.5
  Hydrophobic surface: 221.296  Hydrophilic surface: 243.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs02476795
NCID-ZINC05573657