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


KEYORGANICS-ZINC01390738

 MMsINC code: MMs02099505
Type: Ionized
Formula: C15H10NO3-
SMILES:   o1c2c(nc1-c1ccccc1)cc(cc2)CC(=O)[O-]
InChI:   InChI=1/C15H11NO3/c17-14(18)9-10-6-7-13-12(8-10)16-15(19-13)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)/p-1

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)=48.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.249 g/mol  logS: -4.99187  SlogP: 1.78717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188323  Sterimol/B1: 2.64999  Sterimol/B2: 3.14332  Sterimol/B3: 3.61772
  Sterimol/B4: 4.66489  Sterimol/L: 15.6263 
 
 Surface and Volume Properties
  Accessible surface: 476.703  Positive charged surface: 238.368  Negative charged surface: 238.336  Volume: 232.125
  Hydrophobic surface: 350.599  Hydrophilic surface: 126.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02099504
KEYORGANICS-ZINC01390738