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


PUBCHEM-ZINC05549548

 MMsINC code: MMs03304181
Type: Neutral
Formula: C12H18N6O2
SMILES:   O1C(CO)C(N(C)C)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H18N6O2/c1-17(2)7-3-9(20-8(7)4-19)18-6-16-10-11(13)14-5-15-12(10)18/h5-9,19H,3-4H2,1-2H3,(H2,13,14,15)/t7-,8+,9-/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)=82.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.316 g/mol  logS: -1.46742  SlogP: -0.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197419  Sterimol/B1: 1.969  Sterimol/B2: 3.43003  Sterimol/B3: 4.91163
  Sterimol/B4: 7.42421  Sterimol/L: 12.5996 
 
 Surface and Volume Properties
  Accessible surface: 486.394  Positive charged surface: 403.188  Negative charged surface: 83.2067  Volume: 256
  Hydrophobic surface: 260.387  Hydrophilic surface: 226.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03304182
PUBCHEM-ZINC05549548