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


NCID-ZINC01671957

 MMsINC code: MMs02308048
Type: Neutral
Formula: C13H21N5O2
SMILES:   O(CCN(CCOCC)c1ncnc2[nH]cnc12)CC
InChI:   InChI=1/C13H21N5O2/c1-3-19-7-5-18(6-8-20-4-2)13-11-12(15-9-14-11)16-10-17-13/h9-10H,3-8H2,1-2H3,(H,14,15,16,17)

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)=105.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.344 g/mol  logS: -2.65031  SlogP: 1.2323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296979  Sterimol/B1: 3.01683  Sterimol/B2: 4.52485  Sterimol/B3: 5.34296
  Sterimol/B4: 6.21102  Sterimol/L: 13.1474 
 
 Surface and Volume Properties
  Accessible surface: 510.789  Positive charged surface: 441.514  Negative charged surface: 69.2742  Volume: 276.375
  Hydrophobic surface: 373.758  Hydrophilic surface: 137.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.