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


ASINEX-ZINC00203988

 MMsINC code: MMs00091811
Type: Ionized
Formula: C9H13N4O4-
SMILES:   O=C1NC2NC(=O)NC2N1C(C(C)C)C(=O)[O-]
InChI:   InChI=1/C9H14N4O4/c1-3(2)4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h3-6H,1-2H3,(H,11,17)(H,14,15)(H2,10,12,16)/p-1/t4-,5+,6-/m1/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)=-13.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: -0.55831  SlogP: -2.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225422  Sterimol/B1: 2.8109  Sterimol/B2: 3.21555  Sterimol/B3: 4.41669
  Sterimol/B4: 5.97465  Sterimol/L: 11.0986 
 
 Surface and Volume Properties
  Accessible surface: 406.174  Positive charged surface: 244.025  Negative charged surface: 162.148  Volume: 206.75
  Hydrophobic surface: 130.115  Hydrophilic surface: 276.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00091810
ASINEX-ZINC00203988