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


PUBCHEM-ZINC05968966

 MMsINC code: MMs03467996
Type: Neutral
Formula: C13H13N5O2
SMILES:   O\N=C\1/CC\C(=N\O)\c2nn(nc/12)-c1ccc(cc1)C
InChI:   InChI=1/C13H13N5O2/c1-8-2-4-9(5-3-8)18-14-12-10(16-19)6-7-11(17-20)13(12)15-18/h2-5,19-20H,6-7H2,1H3/b16-10-,17-11-

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)=113.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.28 g/mol  logS: -1.99175  SlogP: 1.72612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164072  Sterimol/B1: 2.97346  Sterimol/B2: 2.97673  Sterimol/B3: 5.72952
  Sterimol/B4: 5.73036  Sterimol/L: 14.5113 
 
 Surface and Volume Properties
  Accessible surface: 498.647  Positive charged surface: 296.348  Negative charged surface: 202.299  Volume: 247
  Hydrophobic surface: 311.915  Hydrophilic surface: 186.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.