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


NCID-ZINC01718421

 MMsINC code: MMs02343784
Type: Neutral
Formula: C8H10N4O
SMILES:   O(CCC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H10N4O/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h4-5H,2-3H2,1H3,(H,9,10,11,12)

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)=29.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -2.36256  SlogP: 1.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215558  Sterimol/B1: 2.37774  Sterimol/B2: 2.38209  Sterimol/B3: 3.96705
  Sterimol/B4: 4.92907  Sterimol/L: 12.8883 
 
 Surface and Volume Properties
  Accessible surface: 381.856  Positive charged surface: 308.047  Negative charged surface: 73.8097  Volume: 170.875
  Hydrophobic surface: 233.202  Hydrophilic surface: 148.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.