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


NCID-ZINC01575022

 MMsINC code: MMs02233977
Type: Neutral
Formula: C13H19N5O2
SMILES:   O(C)c1cc(N2C(N=C(N=C2N)N)(C)C)cc(OC)c1
InChI:   InChI=1/C13H19N5O2/c1-13(2)17-11(14)16-12(15)18(13)8-5-9(19-3)7-10(6-8)20-4/h5-7H,1-4H3,(H4,14,15,16,17)

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)=11.7973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.328 g/mol  logS: -2.91223  SlogP: 0.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172526  Sterimol/B1: 2.34411  Sterimol/B2: 4.14136  Sterimol/B3: 5.33876
  Sterimol/B4: 6.96011  Sterimol/L: 13.3425 
 
 Surface and Volume Properties
  Accessible surface: 509.062  Positive charged surface: 398.214  Negative charged surface: 110.848  Volume: 267.625
  Hydrophobic surface: 295.787  Hydrophilic surface: 213.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.