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


IBS-ZINC04029863

 MMsINC code: MMs01876086
Type: Ionized
Formula: C9H13N4O4-
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)/p-1/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)=-5.63701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: 0.05721  SlogP: -2.2006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1695  Sterimol/B1: 2.2097  Sterimol/B2: 4.12211  Sterimol/B3: 4.85714
  Sterimol/B4: 5.27572  Sterimol/L: 11.9923 
 
 Surface and Volume Properties
  Accessible surface: 412.525  Positive charged surface: 280.641  Negative charged surface: 131.884  Volume: 207.5
  Hydrophobic surface: 213.613  Hydrophilic surface: 198.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01876085
IBS-ZINC04029863