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


PUBCHEM-ZINC05412635

 MMsINC code: MMs03260923
Type: Neutral
Formula: C14H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(\N=C(\N(C)C)/C)c2nc1
InChI:   InChI=1/C14H20N6O4/c1-7(19(2)3)18-12-9-13(16-5-15-12)20(6-17-9)14-11(23)10(22)8(4-21)24-14/h5-6,8,10-11,14,21-23H,4H2,1-3H3/b18-7-/t8-,10-,11+,14-/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)=132.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.352 g/mol  logS: -1.44003  SlogP: -0.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609049  Sterimol/B1: 2.12678  Sterimol/B2: 3.70735  Sterimol/B3: 3.89416
  Sterimol/B4: 6.11073  Sterimol/L: 15.9299 
 
 Surface and Volume Properties
  Accessible surface: 572.716  Positive charged surface: 457.629  Negative charged surface: 115.087  Volume: 302.375
  Hydrophobic surface: 345.487  Hydrophilic surface: 227.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs03260924
PUBCHEM-ZINC05412635