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


ASINEX-ZINC02505749

 MMsINC code: MMs00274035
Type: Ionized
Formula: C7H9N4O4-
SMILES:   O=C1NC2NC(=O)NC2N1C(C(=O)[O-])C
InChI:   InChI=1/C7H10N4O4/c1-2(5(12)13)11-4-3(9-7(11)15)8-6(14)10-4/h2-4H,1H3,(H,9,15)(H,12,13)(H2,8,10,14)/p-1/t2-,3+,4+/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)=16.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.173 g/mol  logS: -0.15477  SlogP: -2.885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948678  Sterimol/B1: 3.04726  Sterimol/B2: 3.14559  Sterimol/B3: 4.10424
  Sterimol/B4: 4.76373  Sterimol/L: 10.7164 
 
 Surface and Volume Properties
  Accessible surface: 361.887  Positive charged surface: 218.972  Negative charged surface: 142.914  Volume: 169.125
  Hydrophobic surface: 97.1347  Hydrophilic surface: 264.7523
 
 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:


MMs00274034
ASINEX-ZINC02505749