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


PUBCHEM-ZINC03952884

 MMsINC code: MMs03085065
Type: Neutral
Formula: C14H12N4O3
SMILES:   o1c2c(cc(cc2)/C(=N\O)/N)c2cc(ccc12)/C(=N\O)/N
InChI:   InChI=1/C14H12N4O3/c15-13(17-19)7-1-3-11-9(5-7)10-6-8(14(16)18-20)2-4-12(10)21-11/h1-6,19-20H,(H2,15,17)(H2,16,18)

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)=76.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.275 g/mol  logS: -4.81157  SlogP: 1.775  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.04455e-07  Sterimol/B1: 2.09804  Sterimol/B2: 2.09831  Sterimol/B3: 3.51219
  Sterimol/B4: 6.87612  Sterimol/L: 14.822 
 
 Surface and Volume Properties
  Accessible surface: 497.6  Positive charged surface: 284.883  Negative charged surface: 200.444  Volume: 249.625
  Hydrophobic surface: 224.036  Hydrophilic surface: 273.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.