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


ASINEX-ZINC06658389

 MMsINC code: MMs00441803
Type: Neutral
Formula: C13H9N3O3
SMILES:   o1nc2CCc3c([nH]c4c3cccc4C(O)=O)-c2n1
InChI:   InChI=1/C13H9N3O3/c17-13(18)8-3-1-2-6-7-4-5-9-12(16-19-15-9)11(7)14-10(6)8/h1-3,14H,4-5H2,(H,17,18)

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)=42.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.233 g/mol  logS: -3.01915  SlogP: 2.01464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188394  Sterimol/B1: 2.42562  Sterimol/B2: 2.83357  Sterimol/B3: 2.96801
  Sterimol/B4: 6.80273  Sterimol/L: 12.9703 
 
 Surface and Volume Properties
  Accessible surface: 427.045  Positive charged surface: 254.392  Negative charged surface: 165.995  Volume: 217.125
  Hydrophobic surface: 233.909  Hydrophilic surface: 193.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00441804
ASINEX-ZINC06658389