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


PUBCHEM-ZINC05975208

 MMsINC code: MMs03470870
Type: Ionized
Formula: C11H15N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2NC=NCC(O)c2nc1
InChI:   InChI=1/C11H15N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)/q-1/t5-,6+,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)=48.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.264 g/mol  logS: -0.0964  SlogP: -1.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810277  Sterimol/B1: 2.17727  Sterimol/B2: 2.66519  Sterimol/B3: 3.94991
  Sterimol/B4: 6.47726  Sterimol/L: 13.2153 
 
 Surface and Volume Properties
  Accessible surface: 450.231  Positive charged surface: 311.91  Negative charged surface: 138.321  Volume: 237.75
  Hydrophobic surface: 245.218  Hydrophilic surface: 205.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:  
   
Parent related molecule:


MMs03470869
PUBCHEM-ZINC05975208