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


KEYORGANICS-ZINC00166405

 MMsINC code: MMs02092732
Type: Neutral
Formula: C6H10N4O2
SMILES:   O=C1NC(=O)N(CC1C(N)=N)C
InChI:   InChI=1/C6H10N4O2/c1-10-2-3(4(7)8)5(11)9-6(10)12/h3H,2H2,1H3,(H3,7,8)(H,9,11,12)/t3-/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)=-16.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.172 g/mol  logS: -0.27029  SlogP: -1.27983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134303  Sterimol/B1: 2.384  Sterimol/B2: 2.63152  Sterimol/B3: 3.45865
  Sterimol/B4: 5.15134  Sterimol/L: 10.3873 
 
 Surface and Volume Properties
  Accessible surface: 336.623  Positive charged surface: 240.148  Negative charged surface: 96.4751  Volume: 148.75
  Hydrophobic surface: 116.463  Hydrophilic surface: 220.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.