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


PUBCHEM-ZINC05117657

 MMsINC code: MMs03205223
Type: Neutral
Formula: C10H13N5
SMILES:   n12c(ncc1)C(=NC=C2)N1CCNCC1
InChI:   InChI=1/C10H13N5/c1-5-14(6-2-11-1)9-10-13-4-8-15(10)7-3-12-9/h3-4,7-8,11H,1-2,5-6H2

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)=65.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: 0.04622  SlogP: -0.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607189  Sterimol/B1: 2.51465  Sterimol/B2: 2.96612  Sterimol/B3: 3.19793
  Sterimol/B4: 6.93988  Sterimol/L: 11.6217 
 
 Surface and Volume Properties
  Accessible surface: 398.906  Positive charged surface: 336.247  Negative charged surface: 62.6589  Volume: 197.125
  Hydrophobic surface: 314.359  Hydrophilic surface: 84.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03205224
PUBCHEM-ZINC05117657