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


ASINEX-ZINC04011785

 MMsINC code: MMs00296197
Type: Ionized
Formula: C10H18N3O2+
SMILES:   O=C1NC(=O)NC12CC([NH+](CC2C)C)C
InChI:   InChI=1/C10H17N3O2/c1-6-5-13(3)7(2)4-10(6)8(14)11-9(15)12-10/h6-7H,4-5H2,1-3H3,(H2,11,12,14,15)/p+1/t6-,7-,10+/m1/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)=-1.39377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.09534  SlogP: -1.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284051  Sterimol/B1: 2.42803  Sterimol/B2: 2.47195  Sterimol/B3: 4.90065
  Sterimol/B4: 6.45732  Sterimol/L: 11.6768 
 
 Surface and Volume Properties
  Accessible surface: 398.268  Positive charged surface: 297.393  Negative charged surface: 100.874  Volume: 208.25
  Hydrophobic surface: 199.57  Hydrophilic surface: 198.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00296196
ASINEX-ZINC04011785