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


NCID-ZINC05573009

 MMsINC code: MMs02476557
Type: Neutral
Formula: C10H11N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2-c3ncnn3N=Nc12
InChI:   InChI=1/C10H11N7O4/c18-2-5-6(19)7(20)10(21-5)16-9-4(1-12-16)8-11-3-13-17(8)15-14-9/h1,3,5-7,10,18-20H,2H2/t5-,6+,7+,10-/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)=133.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.243 g/mol  logS: -1.09865  SlogP: -1.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936185  Sterimol/B1: 2.33576  Sterimol/B2: 3.0252  Sterimol/B3: 4.95135
  Sterimol/B4: 5.13955  Sterimol/L: 15.3029 
 
 Surface and Volume Properties
  Accessible surface: 478.17  Positive charged surface: 317.425  Negative charged surface: 160.745  Volume: 233.625
  Hydrophobic surface: 218.655  Hydrophilic surface: 259.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.