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


PUBCHEM-ZINC05826887

 MMsINC code: MMs03403434
Type: Neutral
Formula: C13H14N6O4
SMILES:   O1C(C(=O)NCC#C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H14N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h1,4-5,7-9,13,20-21H,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/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)=74.2104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.293 g/mol  logS: -2.25644  SlogP: -2.12739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030198  Sterimol/B1: 2.83705  Sterimol/B2: 3.23486  Sterimol/B3: 3.8178
  Sterimol/B4: 4.35966  Sterimol/L: 18.3576 
 
 Surface and Volume Properties
  Accessible surface: 549.404  Positive charged surface: 364.116  Negative charged surface: 185.288  Volume: 274.125
  Hydrophobic surface: 241.481  Hydrophilic surface: 307.923
 
 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


MMs03403435
PUBCHEM-ZINC05826887