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


ASINEX-ZINC00186834

 MMsINC code: MMs00087765
Type: Neutral
Formula: C9H13N3O2
SMILES:   O=C1NC(=O)NC=C1N1CCCCC1
InChI:   InChI=1/C9H13N3O2/c13-8-7(6-10-9(14)11-8)12-4-2-1-3-5-12/h6H,1-5H2,(H2,10,11,13,14)

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)=16.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -1.13064  SlogP: 0.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136368  Sterimol/B1: 2.26542  Sterimol/B2: 2.93746  Sterimol/B3: 4.00801
  Sterimol/B4: 4.88871  Sterimol/L: 12.1222 
 
 Surface and Volume Properties
  Accessible surface: 381.306  Positive charged surface: 270.78  Negative charged surface: 110.526  Volume: 182.25
  Hydrophobic surface: 214.82  Hydrophilic surface: 166.486
 
 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.