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


ACROSORGANICS-ZINC01081272

 MMsINC code: MMs00008522
Type: Neutral
Formula: C4H6N4O2
SMILES:   O=C1NC2NC(=O)NC2N1
InChI:   InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+

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)=-38.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.118 g/mol  logS: 0.32274  SlogP: -1.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267599  Sterimol/B1: 2.48863  Sterimol/B2: 2.55613  Sterimol/B3: 3.57145
  Sterimol/B4: 4.1071  Sterimol/L: 9.16852 
 
 Surface and Volume Properties
  Accessible surface: 284.425  Positive charged surface: 198.512  Negative charged surface: 85.913  Volume: 113.125
  Hydrophobic surface: 44.4284  Hydrophilic surface: 239.9966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.