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


ASINEX-ZINC04387049

 MMsINC code: MMs00331893
Type: Neutral
Formula: C14H14N4O3
SMILES:   O(C)c1ccc(cc1)C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C14H14N4O3/c1-21-8-4-2-7(3-5-8)9-6-10(19)16-12-11(9)13(20)18-14(15)17-12/h2-5,9H,6H2,1H3,(H4,15,16,17,18,19,20)/t9-/m1/s1

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)=6.09696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -2.9358  SlogP: -0.0452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238376  Sterimol/B1: 2.48825  Sterimol/B2: 4.13186  Sterimol/B3: 4.87193
  Sterimol/B4: 6.40079  Sterimol/L: 13.8105 
 
 Surface and Volume Properties
  Accessible surface: 483.318  Positive charged surface: 327.832  Negative charged surface: 155.487  Volume: 250
  Hydrophobic surface: 245.576  Hydrophilic surface: 237.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.