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


NCID-ZINC01615048

 MMsINC code: MMs02264812
Type: Neutral
Formula: C7H6N4O2
SMILES:   O=C1NC(=O)Nc2nc(cnc12)C
InChI:   InChI=1/C7H6N4O2/c1-3-2-8-4-5(9-3)10-7(13)11-6(4)12/h2H,1H3,(H2,9,10,11,12,13)

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)=19.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.151 g/mol  logS: -0.19919  SlogP: 0.06032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129332  Sterimol/B1: 2.09864  Sterimol/B2: 2.51216  Sterimol/B3: 3.13434
  Sterimol/B4: 4.75158  Sterimol/L: 10.7565 
 
 Surface and Volume Properties
  Accessible surface: 336.935  Positive charged surface: 215.002  Negative charged surface: 121.932  Volume: 145.5
  Hydrophobic surface: 133.094  Hydrophilic surface: 203.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.