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


CHEMDIV-ZINC03998853

 MMsINC code: MMs00922081
Type: Ionized
Formula: C12H15N4O5-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1nnc2c1cccc2N
InChI:   InChI=1/C12H15N4O5/c13-5-2-1-3-6-8(5)14-15-16(6)12-11(20)10(19)9(18)7(4-17)21-12/h1-3,7,9-12,17-19H,4,13H2/q-1/t7-,9+,10+,11-,12-/m0/s1

Download   format file 
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)=85.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.275 g/mol  logS: -0.20512  SlogP: -1.4804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121134  Sterimol/B1: 2.30578  Sterimol/B2: 3.60141  Sterimol/B3: 4.89305
  Sterimol/B4: 5.89445  Sterimol/L: 13.4961 
 
 Surface and Volume Properties
  Accessible surface: 482.388  Positive charged surface: 293.272  Negative charged surface: 189.117  Volume: 249
  Hydrophobic surface: 229.13  Hydrophilic surface: 253.258
 
 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:


MMs00922080
CHEMDIV-ZINC03998853