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


CHEMBRIDGE-ZINC00053379

 MMsINC code: MMs00585010
Type: Neutral
Formula: C12H16N6O4
SMILES:   O1C(C(=O)NCC)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/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)=70.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.298 g/mol  logS: -1.665  SlogP: -1.7407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087023  Sterimol/B1: 3.18087  Sterimol/B2: 3.62807  Sterimol/B3: 4.68483
  Sterimol/B4: 4.95373  Sterimol/L: 16.9405 
 
 Surface and Volume Properties
  Accessible surface: 531.318  Positive charged surface: 405.028  Negative charged surface: 126.29  Volume: 265.375
  Hydrophobic surface: 220.495  Hydrophilic surface: 310.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00585011
CHEMBRIDGE-ZINC00053379