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


NCID-ZINC05103882

 MMsINC code: MMs02440219
Type: Ionized
Formula: C11H17N6O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc(N=NN(C)C)c(c1)C(=O)N
InChI:   InChI=1/C11H17N6O5/c1-16(2)15-13-10-5(9(12)21)3-17(14-10)11-8(20)7(19)6(4-18)22-11/h3,6-8,11,18-19H,4H2,1-2H3,(H2,12,21)/q-1/b15-13+/t6-,7+,8+,11+/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)=55.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.294 g/mol  logS: 0.24377  SlogP: -1.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812388  Sterimol/B1: 3.79497  Sterimol/B2: 4.11894  Sterimol/B3: 4.18923
  Sterimol/B4: 7.55528  Sterimol/L: 14.0442 
 
 Surface and Volume Properties
  Accessible surface: 550.926  Positive charged surface: 395.612  Negative charged surface: 155.314  Volume: 270.375
  Hydrophobic surface: 302.49  Hydrophilic surface: 248.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02440218
NCID-ZINC05103882