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


ENAMINE-ZINC03217884

 MMsINC code: MMs01311406
Type: Neutral
Formula: C8H10N4O2
SMILES:   O=C1N(C)C(=O)N(c2c1n(N)cc2)C
InChI:   InChI=1/C8H10N4O2/c1-10-5-3-4-12(9)6(5)7(13)11(2)8(10)14/h3-4H,9H2,1-2H3

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)=-21.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -0.30199  SlogP: -0.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381665  Sterimol/B1: 1.99837  Sterimol/B2: 2.50132  Sterimol/B3: 2.50889
  Sterimol/B4: 7.10624  Sterimol/L: 10.3564 
 
 Surface and Volume Properties
  Accessible surface: 365.388  Positive charged surface: 259.408  Negative charged surface: 105.98  Volume: 172.625
  Hydrophobic surface: 208.034  Hydrophilic surface: 157.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.