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


IBS-ZINC04728714

 MMsINC code: MMs01889590
Type: Neutral
Formula: C7H14N6O3
SMILES:   O=C1N(C)C(NC(=O)N)C(NC(=O)N)N1C
InChI:   InChI=1/C7H14N6O3/c1-12-3(10-5(8)14)4(11-6(9)15)13(2)7(12)16/h3-4H,1-2H3,(H3,8,10,14)(H3,9,11,15)/t3-,4+

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)=-60.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.228 g/mol  logS: 0.45779  SlogP: -2.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135271  Sterimol/B1: 2.46225  Sterimol/B2: 3.02584  Sterimol/B3: 3.40055
  Sterimol/B4: 6.58389  Sterimol/L: 9.69823 
 
 Surface and Volume Properties
  Accessible surface: 423.403  Positive charged surface: 322.297  Negative charged surface: 101.106  Volume: 199.75
  Hydrophobic surface: 161.544  Hydrophilic surface: 261.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.