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


ASINEX-ZINC04611494

 MMsINC code: MMs00356054
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC(=O)C(NC(=O)c1ccncc1)CO
InChI:   InChI=1/C9H10N2O4/c12-5-7(9(14)15)11-8(13)6-1-3-10-4-2-6/h1-4,7,12H,5H2,(H,11,13)(H,14,15)/t7-/m1/s1

Download   format file 
Drug Similarity  |  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)=38.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.06617  SlogP: -0.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101402  Sterimol/B1: 2.40945  Sterimol/B2: 2.49785  Sterimol/B3: 4.38129
  Sterimol/B4: 5.02548  Sterimol/L: 12.51 
 
 Surface and Volume Properties
  Accessible surface: 400.424  Positive charged surface: 271.525  Negative charged surface: 128.899  Volume: 184.5
  Hydrophobic surface: 216.016  Hydrophilic surface: 184.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00356055
ASINEX-ZINC04611494