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


PUBCHEM-ZINC00575270

 MMsINC code: MMs02708099
Type: Neutral
Formula: C11H13N5
SMILES:   [nH]1ncnc1\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C11H13N5/c1-16(2)10-5-3-9(4-6-10)7-12-11-13-8-14-15-11/h3-8H,1-2H3,(H,13,14,15)/b12-7+

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)=59.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -2.43727  SlogP: 1.6213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00747837  Sterimol/B1: 2.3768  Sterimol/B2: 2.51318  Sterimol/B3: 2.92289
  Sterimol/B4: 4.63899  Sterimol/L: 15.2202 
 
 Surface and Volume Properties
  Accessible surface: 444.398  Positive charged surface: 340.519  Negative charged surface: 103.879  Volume: 213.875
  Hydrophobic surface: 296.433  Hydrophilic surface: 147.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.