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


NCID-ZINC05121106

 MMsINC code: MMs02443316
Type: Neutral
Formula: C13H16N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc3N(N=C(N)c(c23)c1)C
InChI:   InChI=1/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8+,9-,13+/m0/s1

Download   format file 
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)=144.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.309 g/mol  logS: -1.88268  SlogP: -1.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637945  Sterimol/B1: 3.01001  Sterimol/B2: 3.65939  Sterimol/B3: 5.0838
  Sterimol/B4: 5.57379  Sterimol/L: 13.9235 
 
 Surface and Volume Properties
  Accessible surface: 519.153  Positive charged surface: 404.64  Negative charged surface: 109.435  Volume: 270.25
  Hydrophobic surface: 217.447  Hydrophilic surface: 301.706
 
 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: no related molecules available.