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


NCID-ZINC04353391

 MMsINC code: MMs02383759
Type: Neutral
Formula: C11H11N5O
SMILES:   o1cccc1CNc1ncnc2c1[nH]nc2C
InChI:   InChI=1/C11H11N5O/c1-7-9-10(16-15-7)11(14-6-13-9)12-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H,15,16)(H,12,13,14)

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)=22.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.243 g/mol  logS: -2.47984  SlogP: 2.13282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038778  Sterimol/B1: 3.06937  Sterimol/B2: 3.1333  Sterimol/B3: 3.42705
  Sterimol/B4: 5.68793  Sterimol/L: 14.578 
 
 Surface and Volume Properties
  Accessible surface: 452.278  Positive charged surface: 283.216  Negative charged surface: 169.061  Volume: 213.625
  Hydrophobic surface: 300.53  Hydrophilic surface: 151.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.