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


NCID-ZINC01612609

 MMsINC code: MMs02262941
Type: Neutral
Formula: C10H12N6O
SMILES:   OCC1CC(n2nnc3c2ncnc3N)C=C1
InChI:   InChI=1/C10H12N6O/c11-9-8-10(13-5-12-9)16(15-14-8)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H2,11,12,13)/t6-,7+/m0/s1

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)=58.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.247 g/mol  logS: -1.16054  SlogP: 0.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110009  Sterimol/B1: 2.37534  Sterimol/B2: 2.67656  Sterimol/B3: 4.50837
  Sterimol/B4: 6.04092  Sterimol/L: 11.93 
 
 Surface and Volume Properties
  Accessible surface: 423.482  Positive charged surface: 305.327  Negative charged surface: 118.155  Volume: 208.625
  Hydrophobic surface: 172.254  Hydrophilic surface: 251.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.