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


SIAL-ZINC04533393

 MMsINC code: MMs03918683
Type: Ionized
Formula: C5H9N2O+
SMILES:   OCCc1[nH+]c[nH]c1
InChI:   InChI=1/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)/p+1

Download   format file 
Drug Similarity  |  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)=13.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.14 g/mol  logS: 0.04988  SlogP: -0.63643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985343  Sterimol/B1: 1.54729  Sterimol/B2: 2.61045  Sterimol/B3: 3.98629
  Sterimol/B4: 4.38653  Sterimol/L: 9.74237 
 
 Surface and Volume Properties
  Accessible surface: 297.536  Positive charged surface: 268.702  Negative charged surface: 28.8336  Volume: 114.5
  Hydrophobic surface: 136.384  Hydrophilic surface: 161.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs03918682
SIAL-ZINC04533393