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


OAKWOOD-ZINC02554011

 MMsINC code: MMs02545929
Type: Neutral
Formula: C6H11N3O
SMILES:   OC(CN)c1nccn1C
InChI:   InChI=1/C6H11N3O/c1-9-3-2-8-6(9)5(10)4-7/h2-3,5,10H,4,7H2,1H3/t5-/m0/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)=23.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.174 g/mol  logS: 0.82269  SlogP: -0.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133278  Sterimol/B1: 1.969  Sterimol/B2: 3.08248  Sterimol/B3: 3.24814
  Sterimol/B4: 5.94433  Sterimol/L: 10.2657 
 
 Surface and Volume Properties
  Accessible surface: 334.227  Positive charged surface: 270.552  Negative charged surface: 63.6751  Volume: 141.25
  Hydrophobic surface: 197.64  Hydrophilic surface: 136.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.