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


OAKWOOD-ZINC02537046

 MMsINC code: MMs02545292
Type: Neutral
Formula: C8H10N4O
SMILES:   Oc1n[nH]c(c1)-c1n(nc(c1)C)C
InChI:   InChI=1/C8H10N4O/c1-5-3-7(12(2)11-5)6-4-8(13)10-9-6/h3-4H,1-2H3,(H2,9,10,13)

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)=33.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -0.77765  SlogP: 1.18342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243643  Sterimol/B1: 2.32808  Sterimol/B2: 2.50365  Sterimol/B3: 3.4804
  Sterimol/B4: 5.1013  Sterimol/L: 12.4685 
 
 Surface and Volume Properties
  Accessible surface: 375.503  Positive charged surface: 237.076  Negative charged surface: 138.427  Volume: 167.75
  Hydrophobic surface: 230.265  Hydrophilic surface: 145.238
 
 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


MMs02545293
OAKWOOD-ZINC02537046