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


PUBCHEM-ZINC04830804

 MMsINC code: MMs03176831
Type: Neutral
Formula: C10H12N6O2
SMILES:   O1C(C2OC2C1n1c2ncnc(N)c2nc1)CN
InChI:   InChI=1/C10H12N6O2/c11-1-4-6-7(18-6)10(17-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/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)=58.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.246 g/mol  logS: -1.55314  SlogP: -0.8725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631153  Sterimol/B1: 2.3168  Sterimol/B2: 2.69563  Sterimol/B3: 4.1256
  Sterimol/B4: 5.28587  Sterimol/L: 13.7769 
 
 Surface and Volume Properties
  Accessible surface: 446.387  Positive charged surface: 332.461  Negative charged surface: 113.926  Volume: 217.5
  Hydrophobic surface: 193.819  Hydrophilic surface: 252.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.