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


IBS-ZINC03903012

 MMsINC code: MMs01872347
Type: Neutral
Formula: C13H12N6O
SMILES:   O=C1NC(=NN=C1C)N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H12N6O/c1-8-12(20)16-13(19-17-8)18-15-7-9-6-14-11-5-3-2-4-10(9)11/h2-7,14H,1H3,(H2,16,18,19,20)/b15-7+

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)=71.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.28 g/mol  logS: -3.07769  SlogP: 0.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00327672  Sterimol/B1: 2.10791  Sterimol/B2: 2.51232  Sterimol/B3: 3.29042
  Sterimol/B4: 6.29234  Sterimol/L: 15.2758 
 
 Surface and Volume Properties
  Accessible surface: 500.636  Positive charged surface: 286.615  Negative charged surface: 208.129  Volume: 245.625
  Hydrophobic surface: 281.886  Hydrophilic surface: 218.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01872348
IBS-ZINC03903012