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


PUBCHEM-ZINC05828033

 MMsINC code: MMs03403607
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1C(CO)C(O)(C#C)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8-,9-,11-/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)=64.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -0.99106  SlogP: -2.26469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146399  Sterimol/B1: 2.49276  Sterimol/B2: 3.51241  Sterimol/B3: 4.9527
  Sterimol/B4: 6.1445  Sterimol/L: 12.7414 
 
 Surface and Volume Properties
  Accessible surface: 456.233  Positive charged surface: 275.784  Negative charged surface: 180.448  Volume: 228.75
  Hydrophobic surface: 201.843  Hydrophilic surface: 254.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.