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


PUBCHEM-ZINC05840015

 MMsINC code: MMs03410221
Type: Neutral
Formula: C12H20N6O
SMILES:   OC(CN(CC)CC)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H20N6O/c1-3-17(4-2)5-9(19)6-18-8-16-10-11(13)14-7-15-12(10)18/h7-9,19H,3-6H2,1-2H3,(H2,13,14,15)/t9-/m1/s1

Download   format file 
Drug Similarity  |  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)=51.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.333 g/mol  logS: -1.74786  SlogP: 0.3776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984685  Sterimol/B1: 2.33842  Sterimol/B2: 2.54647  Sterimol/B3: 5.48262
  Sterimol/B4: 6.27054  Sterimol/L: 14.5231 
 
 Surface and Volume Properties
  Accessible surface: 505.124  Positive charged surface: 406.42  Negative charged surface: 98.7033  Volume: 260.125
  Hydrophobic surface: 286.418  Hydrophilic surface: 218.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03410222
PUBCHEM-ZINC05840015