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


IBS-ZINC02454226

 MMsINC code: MMs01869125
Type: Neutral
Formula: C11H14N4O
SMILES:   O1CC(C1)(Cn1ccnc1)Cn1ccnc1
InChI:   InChI=1/C11H14N4O/c1-3-14(9-12-1)5-11(7-16-8-11)6-15-4-2-13-10-15/h1-4,9-10H,5-8H2

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)=46.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.26 g/mol  logS: -0.41805  SlogP: 1.3292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148179  Sterimol/B1: 2.43544  Sterimol/B2: 3.48334  Sterimol/B3: 4.10258
  Sterimol/B4: 4.29059  Sterimol/L: 12.7495 
 
 Surface and Volume Properties
  Accessible surface: 403.361  Positive charged surface: 302.2  Negative charged surface: 78.4619  Volume: 212
  Hydrophobic surface: 295.579  Hydrophilic surface: 107.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.