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


NCID-ZINC01671939

 MMsINC code: MMs02308044
Type: Neutral
Formula: C9H14N6
SMILES:   n1cnc2n(nnc2c1N(CC)CC)C
InChI:   InChI=1/C9H14N6/c1-4-15(5-2)9-7-8(10-6-11-9)14(3)13-12-7/h6H,4-5H2,1-3H3

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)=84.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -1.61112  SlogP: 0.9637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185416  Sterimol/B1: 2.40752  Sterimol/B2: 3.04131  Sterimol/B3: 5.65985
  Sterimol/B4: 5.97217  Sterimol/L: 12.1569 
 
 Surface and Volume Properties
  Accessible surface: 427.972  Positive charged surface: 321.711  Negative charged surface: 106.26  Volume: 200.75
  Hydrophobic surface: 272.147  Hydrophilic surface: 155.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.