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


CHEMBLOCK-ZINC01437195

 MMsINC code: MMs00525358
Type: Neutral
Formula: C6H11N5O2
SMILES:   O=C1N(C2N(N)C(=O)NC2N1C)C
InChI:   InChI=1/C6H11N5O2/c1-9-3-4(10(2)6(9)13)11(7)5(12)8-3/h3-4H,7H2,1-2H3,(H,8,12)/t3-,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)=71.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.187 g/mol  logS: 0.55479  SlogP: -1.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890523  Sterimol/B1: 2.72534  Sterimol/B2: 3.20516  Sterimol/B3: 4.60276
  Sterimol/B4: 4.71567  Sterimol/L: 9.9728 
 
 Surface and Volume Properties
  Accessible surface: 355.874  Positive charged surface: 281.387  Negative charged surface: 74.4865  Volume: 159.625
  Hydrophobic surface: 180.51  Hydrophilic surface: 175.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.