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


PUBCHEM-ZINC05818074

 MMsINC code: MMs03397291
Type: Tautomer
Formula: C11H9N5O
SMILES:   O=C1NN=C(C)C1N=Nc1ccc(cc1)C#N
InChI:   InChI=1/C11H9N5O/c1-7-10(11(17)16-13-7)15-14-9-4-2-8(6-12)3-5-9/h2-5,10H,1H3,(H,16,17)/b15-14+/t10-/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)=65.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.227 g/mol  logS: -2.67156  SlogP: 1.51628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639293  Sterimol/B1: 2.03575  Sterimol/B2: 2.55464  Sterimol/B3: 3.75625
  Sterimol/B4: 6.504  Sterimol/L: 14.1992 
 
 Surface and Volume Properties
  Accessible surface: 449.942  Positive charged surface: 237.479  Negative charged surface: 212.463  Volume: 209.25
  Hydrophobic surface: 252.392  Hydrophilic surface: 197.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs03397290
PUBCHEM-ZINC05818074