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


NCID-ZINC01716544

 MMsINC code: MMs02342146
Type: Neutral
Formula: C13H13N7O2
SMILES:   OC(=O)c1ccc(NCc2[nH]c3nc(nc(N)c3n2)N)cc1
InChI:   InChI=1/C13H13N7O2/c14-10-9-11(20-13(15)19-10)18-8(17-9)5-16-7-3-1-6(2-4-7)12(21)22/h1-4,16H,5H2,(H,21,22)(H5,14,15,17,18,19,20)

Download   format file 
Drug Similarity  |  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)=32.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.294 g/mol  logS: -3.19228  SlogP: 1.094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516595  Sterimol/B1: 2.41325  Sterimol/B2: 3.93815  Sterimol/B3: 4.21907
  Sterimol/B4: 4.74666  Sterimol/L: 18.4131 
 
 Surface and Volume Properties
  Accessible surface: 534.712  Positive charged surface: 365.468  Negative charged surface: 169.244  Volume: 260.5
  Hydrophobic surface: 185.899  Hydrophilic surface: 348.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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


MMs02342147
NCID-ZINC01716544