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


NCID-ZINC01576636

 MMsINC code: MMs02235179
Type: Neutral
Formula: C11H16N6O
SMILES:   O=C1NC2(NC(n3nc(cc3C)C)=NC2(N1)C)C
InChI:   InChI=1/C11H16N6O/c1-6-5-7(2)17(16-6)8-12-10(3)11(4,13-8)15-9(18)14-10/h5H,1-4H3,(H,12,13)(H2,14,15,18)/t10-,11-/m1/s1

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)=128.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.29 g/mol  logS: -1.74282  SlogP: 0.05244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13338  Sterimol/B1: 2.28999  Sterimol/B2: 3.34975  Sterimol/B3: 4.16022
  Sterimol/B4: 6.08058  Sterimol/L: 14.0867 
 
 Surface and Volume Properties
  Accessible surface: 462.332  Positive charged surface: 301.49  Negative charged surface: 160.842  Volume: 229
  Hydrophobic surface: 277.311  Hydrophilic surface: 185.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.