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


CHEMDIV-ZINC00552772

 MMsINC code: MMs00855246
Type: Neutral
Formula: C11H12N4O
SMILES:   Oc1ccccc1-c1nc(nc(n1)NC)C
InChI:   InChI=1/C11H12N4O/c1-7-13-10(15-11(12-2)14-7)8-5-3-4-6-9(8)16/h3-6,16H,1-2H3,(H,12,13,14,15)

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)=-0.491542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -3.1644  SlogP: 1.59432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014479  Sterimol/B1: 2.18153  Sterimol/B2: 2.45882  Sterimol/B3: 2.5201
  Sterimol/B4: 7.08498  Sterimol/L: 13.1498 
 
 Surface and Volume Properties
  Accessible surface: 437.73  Positive charged surface: 309.745  Negative charged surface: 122.392  Volume: 208.75
  Hydrophobic surface: 336.582  Hydrophilic surface: 101.148
 
 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.