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


PUBCHEM-ZINC04830838

 MMsINC code: MMs03176835
Type: Neutral
Formula: C10H14N6O2
SMILES:   OC1CC(CC1n1nnc2c1ncnc2N)CO
InChI:   InChI=1/C10H14N6O2/c11-9-8-10(13-4-12-9)16(15-14-8)6-1-5(3-17)2-7(6)18/h4-7,17-18H,1-3H2,(H2,11,12,13)/t5-,6-,7+/m1/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)=57.1197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.262 g/mol  logS: -0.9738  SlogP: -0.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092878  Sterimol/B1: 2.41747  Sterimol/B2: 2.8041  Sterimol/B3: 4.13033
  Sterimol/B4: 6.18787  Sterimol/L: 14.7755 
 
 Surface and Volume Properties
  Accessible surface: 452.436  Positive charged surface: 343.252  Negative charged surface: 109.184  Volume: 220.125
  Hydrophobic surface: 186.443  Hydrophilic surface: 265.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.