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


NCID-ZINC01608941

 MMsINC code: MMs02260276
Type: Neutral
Formula: C8H12N4O2
SMILES:   O=C(N)\C(=C/NC(=O)NC(C)C)\C#N
InChI:   InChI=1/C8H12N4O2/c1-5(2)12-8(14)11-4-6(3-9)7(10)13/h4-5H,1-2H3,(H2,10,13)(H2,11,12,14)/b6-4-

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)=-4.2681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.21 g/mol  logS: -1.19684  SlogP: -0.413216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0548105  Sterimol/B1: 2.49652  Sterimol/B2: 2.68909  Sterimol/B3: 4.09715
  Sterimol/B4: 4.95846  Sterimol/L: 13.3579 
 
 Surface and Volume Properties
  Accessible surface: 415.756  Positive charged surface: 257.134  Negative charged surface: 158.622  Volume: 184.625
  Hydrophobic surface: 152.92  Hydrophilic surface: 262.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.