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


NCID-ZINC01702806

 MMsINC code: MMs02332035
Type: Neutral
Formula: C11H14N4
SMILES:   n1cnc2n(ccc2c1N1CCCC1)C
InChI:   InChI=1/C11H14N4/c1-14-7-4-9-10(14)12-8-13-11(9)15-5-2-3-6-15/h4,7-8H,2-3,5-6H2,1H3

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)=79.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -2.49976  SlogP: 1.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527253  Sterimol/B1: 2.59975  Sterimol/B2: 3.45692  Sterimol/B3: 3.95495
  Sterimol/B4: 5.06364  Sterimol/L: 12.8019 
 
 Surface and Volume Properties
  Accessible surface: 412.83  Positive charged surface: 333.544  Negative charged surface: 75.6792  Volume: 203.375
  Hydrophobic surface: 320.331  Hydrophilic surface: 92.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.