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


AURORAFEINCHEMIE-ZINC03898894

 MMsINC code: MMs00457744
Type: Ionized
Formula: C17H13N4O3-
SMILES:   Oc1n(nc(C)c1N=Nc1ccc(cc1)C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C17H14N4O3/c1-11-15(16(22)21(20-11)14-5-3-2-4-6-14)19-18-13-9-7-12(8-10-13)17(23)24/h2-10,22H,1H3,(H,23,24)/p-1/b19-18+

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)=75.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.316 g/mol  logS: -3.92414  SlogP: 2.66522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389507  Sterimol/B1: 2.25168  Sterimol/B2: 3.62298  Sterimol/B3: 3.65377
  Sterimol/B4: 7.83551  Sterimol/L: 18.618 
 
 Surface and Volume Properties
  Accessible surface: 573.335  Positive charged surface: 283.824  Negative charged surface: 289.511  Volume: 295.5
  Hydrophobic surface: 449.052  Hydrophilic surface: 124.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00457743
AURORAFEINCHEMIE-ZINC03898894