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


NCID-ZINC04963168

 MMsINC code: MMs02419812
Type: Ionized
Formula: C12H9N4O4-
SMILES:   O=C1NC(=O)NC(=C1)\C=N/Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H10N4O4/c17-10-5-9(14-12(20)15-10)6-13-16-8-3-1-7(2-4-8)11(18)19/h1-6,16H,(H,18,19)(H2,14,15,17,20)/p-1/b13-6-

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)=19.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.228 g/mol  logS: -2.59017  SlogP: -0.8289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237335  Sterimol/B1: 2.19334  Sterimol/B2: 3.11372  Sterimol/B3: 3.47908
  Sterimol/B4: 5.49543  Sterimol/L: 16.1778 
 
 Surface and Volume Properties
  Accessible surface: 475.333  Positive charged surface: 235.321  Negative charged surface: 240.012  Volume: 232.25
  Hydrophobic surface: 200.237  Hydrophilic surface: 275.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02419811
NCID-ZINC04963168