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


ASINEX-ZINC00477019

 MMsINC code: MMs00136722
Type: Neutral
Formula: C11H17N3O2
SMILES:   O=C1NC(=O)NC=C1N(C)C1CCCCC1
InChI:   InChI=1/C11H17N3O2/c1-14(8-5-3-2-4-6-8)9-7-12-11(16)13-10(9)15/h7-8H,2-6H2,1H3,(H2,12,13,15,16)

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)=25.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.276 g/mol  logS: -1.84763  SlogP: 0.9317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167863  Sterimol/B1: 2.18172  Sterimol/B2: 2.53758  Sterimol/B3: 5.20356
  Sterimol/B4: 5.39117  Sterimol/L: 13.0985 
 
 Surface and Volume Properties
  Accessible surface: 420.114  Positive charged surface: 305.308  Negative charged surface: 114.806  Volume: 214.375
  Hydrophobic surface: 272.138  Hydrophilic surface: 147.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.