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


PUBCHEM-ZINC05314048

 MMsINC code: MMs03237685
Type: Ionized
Formula: C10H20N3O2+
SMILES:   O=C1NC(=O)CN(C1)CC[NH+](CC)CC
InChI:   InChI=1/C10H19N3O2/c1-3-12(4-2)5-6-13-7-9(14)11-10(15)8-13/h3-8H2,1-2H3,(H,11,14,15)/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)=52.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -0.72507  SlogP: -2.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144627  Sterimol/B1: 2.51296  Sterimol/B2: 3.26218  Sterimol/B3: 4.69701
  Sterimol/B4: 6.40874  Sterimol/L: 12.6817 
 
 Surface and Volume Properties
  Accessible surface: 449.749  Positive charged surface: 328.018  Negative charged surface: 121.731  Volume: 221.375
  Hydrophobic surface: 257.717  Hydrophilic surface: 192.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03237684
PUBCHEM-ZINC05314048