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


PUBCHEM-ZINC05115753

 MMsINC code: MMs03203551
Type: Neutral
Formula: C12H15N5O2
SMILES:   O(C)c1nc(OC)ccc1Cc1cnc(nc1N)N
InChI:   InChI=1/C12H15N5O2/c1-18-9-4-3-7(11(16-9)19-2)5-8-6-15-12(14)17-10(8)13/h3-4,6H,5H2,1-2H3,(H4,13,14,15,17)

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)=4.66507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.285 g/mol  logS: -1.91057  SlogP: 0.64397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156327  Sterimol/B1: 2.34463  Sterimol/B2: 4.58311  Sterimol/B3: 5.09626
  Sterimol/B4: 5.31892  Sterimol/L: 13.887 
 
 Surface and Volume Properties
  Accessible surface: 477.636  Positive charged surface: 387.23  Negative charged surface: 90.4057  Volume: 243.375
  Hydrophobic surface: 282.79  Hydrophilic surface: 194.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.