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


PUBCHEM-ZINC05828045

 MMsINC code: MMs03403620
Type: Neutral
Formula: C12H12ClN5O5
SMILES:   Clc1nc2c(n1C1OC(C#C)(CO)C(O)C1O)N=C(NC2=O)N
InChI:   InChI=1/C12H12ClN5O5/c1-2-12(3-19)6(21)5(20)9(23-12)18-7-4(15-10(18)13)8(22)17-11(14)16-7/h1,5-6,9,19-21H,3H2,(H3,14,16,17,22)/t5-,6+,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)=83.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.711 g/mol  logS: -2.92034  SlogP: -2.06349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167425  Sterimol/B1: 2.17133  Sterimol/B2: 3.71238  Sterimol/B3: 6.10148
  Sterimol/B4: 6.19962  Sterimol/L: 12.5929 
 
 Surface and Volume Properties
  Accessible surface: 500.273  Positive charged surface: 287.727  Negative charged surface: 212.546  Volume: 269
  Hydrophobic surface: 197.542  Hydrophilic surface: 302.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03403621
PUBCHEM-ZINC05828045