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


PUBCHEM-ZINC04772292

 MMsINC code: MMs03168746
Type: Tautomer
Formula: C10H10N4O
SMILES:   O=C1NN=C(C)C1N=Nc1ccccc1
InChI:   InChI=1/C10H10N4O/c1-7-9(10(15)14-11-7)13-12-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,14,15)/b13-12+/t9-/m1/s1

Download   format file 
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)=58.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.217 g/mol  logS: -2.32063  SlogP: 1.6446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735108  Sterimol/B1: 2.02592  Sterimol/B2: 2.56008  Sterimol/B3: 3.63455
  Sterimol/B4: 6.47865  Sterimol/L: 12.3099 
 
 Surface and Volume Properties
  Accessible surface: 417.8  Positive charged surface: 231.143  Negative charged surface: 186.657  Volume: 190.375
  Hydrophobic surface: 298.641  Hydrophilic surface: 119.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs03168745
PUBCHEM-ZINC04772292