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


IBS-ZINC04029863

 MMsINC code: MMs01876085
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1N(C2N(C(C(O)=O)C)C(=O)NC2N1C)C
InChI:   InChI=1/C9H14N4O4/c1-4(7(14)15)13-6-5(10-8(13)16)11(2)9(17)12(6)3/h4-6H,1-3H3,(H,10,16)(H,14,15)/t4-,5-,6-/m0/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)=2.76838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: 0.31766  SlogP: -0.8659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151842  Sterimol/B1: 2.07756  Sterimol/B2: 4.21453  Sterimol/B3: 4.47149
  Sterimol/B4: 4.9402  Sterimol/L: 12.3921 
 
 Surface and Volume Properties
  Accessible surface: 417.564  Positive charged surface: 307.609  Negative charged surface: 109.955  Volume: 211
  Hydrophobic surface: 216.768  Hydrophilic surface: 200.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01876086
IBS-ZINC04029863