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


PUBCHEM-ZINC01704182

 MMsINC code: MMs02818899
Type: Neutral
Formula: C16H19N7O2
SMILES:   OCCN(CCO)c1ccc(cc1)-c1nc2c(nc1N)ncnc2N
InChI:   InChI=1/C16H19N7O2/c17-14-13-16(20-9-19-14)22-15(18)12(21-13)10-1-3-11(4-2-10)23(5-7-24)6-8-25/h1-4,9,24-25H,5-8H2,(H4,17,18,19,20,22)

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)=136.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.375 g/mol  logS: -2.80579  SlogP: 0.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102442  Sterimol/B1: 3.49887  Sterimol/B2: 4.28072  Sterimol/B3: 4.64085
  Sterimol/B4: 5.90263  Sterimol/L: 16.6606 
 
 Surface and Volume Properties
  Accessible surface: 585.645  Positive charged surface: 449.168  Negative charged surface: 133.689  Volume: 311.875
  Hydrophobic surface: 242.09  Hydrophilic surface: 343.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.