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


NCID-ZINC04430284

 MMsINC code: MMs02388164
Type: Neutral
Formula: C11H13N5
SMILES:   [nH]1ncc2c1ncnc2N(CC=C)CC=C
InChI:   InChI=1/C11H13N5/c1-3-5-16(6-4-2)11-9-7-14-15-10(9)12-8-13-11/h3-4,7-8H,1-2,5-6H2,(H,12,13,14,15)

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)=87.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -2.56609  SlogP: 1.5313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125734  Sterimol/B1: 2.30842  Sterimol/B2: 3.08137  Sterimol/B3: 3.51677
  Sterimol/B4: 7.90722  Sterimol/L: 11.9678 
 
 Surface and Volume Properties
  Accessible surface: 427.193  Positive charged surface: 296.859  Negative charged surface: 126.139  Volume: 212.625
  Hydrophobic surface: 224.681  Hydrophilic surface: 202.512
 
 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: no related molecules available.