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


AURORAFEINCHEMIE-ZINC03921025

 MMsINC code: MMs00457763
Type: Neutral
Formula: C14H9N3O4
SMILES:   O1c2c(cccc2)C(O)=C(C(=O)Nc2ncccn2)C1=O
InChI:   InChI=1/C14H9N3O4/c18-11-8-4-1-2-5-9(8)21-13(20)10(11)12(19)17-14-15-6-3-7-16-14/h1-7,18H,(H,15,16,17,19)

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)=38.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.243 g/mol  logS: -3.9557  SlogP: 1.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00335322  Sterimol/B1: 2.097  Sterimol/B2: 2.6002  Sterimol/B3: 3.11744
  Sterimol/B4: 4.96895  Sterimol/L: 16.3515 
 
 Surface and Volume Properties
  Accessible surface: 478.757  Positive charged surface: 298.735  Negative charged surface: 180.022  Volume: 242.125
  Hydrophobic surface: 326.148  Hydrophilic surface: 152.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.