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


PUBCHEM-ZINC05317825

 MMsINC code: MMs03238865
Type: Neutral
Formula: C12H18N6O3
SMILES:   O1C(CO)C(N(C)C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H18N6O3/c1-17(2)8-6(3-19)21-12(9(8)20)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9+,12-/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)=98.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.315 g/mol  logS: -1.06311  SlogP: -1.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679486  Sterimol/B1: 3.38119  Sterimol/B2: 3.39292  Sterimol/B3: 3.55114
  Sterimol/B4: 6.198  Sterimol/L: 14.3709 
 
 Surface and Volume Properties
  Accessible surface: 496.688  Positive charged surface: 405.153  Negative charged surface: 91.5353  Volume: 263.5
  Hydrophobic surface: 240.528  Hydrophilic surface: 256.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs03238866
PUBCHEM-ZINC05317825