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


NCID-ZINC00967239

 MMsINC code: MMs02218094
Type: Neutral
Formula: C6H8N4O3
SMILES:   O=C1N(C)C(=O)NC(N)=C1NC=O
InChI:   InChI=1/C6H8N4O3/c1-10-5(12)3(8-2-11)4(7)9-6(10)13/h2H,7H2,1H3,(H,8,11)(H,9,13)

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)=18.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.155 g/mol  logS: -0.48758  SlogP: -1.9582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577736  Sterimol/B1: 2.40481  Sterimol/B2: 3.11139  Sterimol/B3: 3.11588
  Sterimol/B4: 4.99449  Sterimol/L: 9.9099 
 
 Surface and Volume Properties
  Accessible surface: 344.625  Positive charged surface: 254.484  Negative charged surface: 90.1409  Volume: 149.25
  Hydrophobic surface: 102.341  Hydrophilic surface: 242.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.