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


PUBCHEM-ZINC05941009

 MMsINC code: MMs03454190
Type: Neutral
Formula: C10H12N6O2
SMILES:   O(CCO)Cn1c2ncnc(N)c2c(C#N)c1N
InChI:   InChI=1/C10H12N6O2/c11-3-6-7-8(12)14-4-15-10(7)16(9(6)13)5-18-2-1-17/h4,17H,1-2,5,13H2,(H2,12,14,15)

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)=41.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.246 g/mol  logS: -1.76952  SlogP: -0.299816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914883  Sterimol/B1: 2.53542  Sterimol/B2: 2.76865  Sterimol/B3: 4.07915
  Sterimol/B4: 7.67363  Sterimol/L: 13.3899 
 
 Surface and Volume Properties
  Accessible surface: 464.553  Positive charged surface: 333.605  Negative charged surface: 125.104  Volume: 219.625
  Hydrophobic surface: 165.874  Hydrophilic surface: 298.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.