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


ASINEX-ZINC00033850

 MMsINC code: MMs00060821
Type: Neutral
Formula: C10H12N4O3
SMILES:   O=C1N(C)C(=O)N(C=2NC(=O)N(C1=2)CC=C)C
InChI:   InChI=1/C10H12N4O3/c1-4-5-14-6-7(11-9(14)16)12(2)10(17)13(3)8(6)15/h4H,1,5H2,2-3H3,(H,11,16)

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)=10.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -1.17425  SlogP: -0.1095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679647  Sterimol/B1: 2.35958  Sterimol/B2: 2.87392  Sterimol/B3: 3.16805
  Sterimol/B4: 7.02934  Sterimol/L: 12.1042 
 
 Surface and Volume Properties
  Accessible surface: 424.538  Positive charged surface: 306.587  Negative charged surface: 117.951  Volume: 209.5
  Hydrophobic surface: 229.15  Hydrophilic surface: 195.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.