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


ENAMINE-ZINC00193719

 MMsINC code: MMs01226634
Type: Neutral
Formula: C8H13N5O2
SMILES:   O=C(NN)c1nc[nH]c1C(=O)NC(C)C
InChI:   InChI=1/C8H13N5O2/c1-4(2)12-7(14)5-6(8(15)13-9)11-3-10-5/h3-4H,9H2,1-2H3,(H,10,11)(H,12,14)(H,13,15)

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)=53.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.225 g/mol  logS: -1.32754  SlogP: -0.8486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519891  Sterimol/B1: 2.44978  Sterimol/B2: 3.96663  Sterimol/B3: 4.07726
  Sterimol/B4: 5.3134  Sterimol/L: 13.2602 
 
 Surface and Volume Properties
  Accessible surface: 423.991  Positive charged surface: 310.107  Negative charged surface: 113.884  Volume: 192.75
  Hydrophobic surface: 185.298  Hydrophilic surface: 238.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.