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


ASINEX-ZINC04386665

 MMsINC code: MMs00331316
Type: Ionized
Formula: C11H20N3+
SMILES:   [NH2+]1CCC(CC1)CCn1ccnc1C
InChI:   InChI=1/C11H19N3/c1-10-13-7-9-14(10)8-4-11-2-5-12-6-3-11/h7,9,11-12H,2-6,8H2,1H3/p+1

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)=13.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.302 g/mol  logS: -0.44843  SlogP: 0.82142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095719  Sterimol/B1: 2.08537  Sterimol/B2: 2.67462  Sterimol/B3: 3.93096
  Sterimol/B4: 5.77899  Sterimol/L: 13.1917 
 
 Surface and Volume Properties
  Accessible surface: 428.447  Positive charged surface: 358.218  Negative charged surface: 70.2284  Volume: 214.5
  Hydrophobic surface: 337.489  Hydrophilic surface: 90.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00331314
ASINEX-ZINC04386665