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


ASINEX-ZINC04235021

 MMsINC code: MMs00321071
Type: Neutral
Formula: C7H13N3
SMILES:   n1n(C(C)C)c(N)cc1C
InChI:   InChI=1/C7H13N3/c1-5(2)10-7(8)4-6(3)9-10/h4-5H,8H2,1-3H3

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)=26.2799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -0.71488  SlogP: 1.45012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178911  Sterimol/B1: 2.435  Sterimol/B2: 3.6238  Sterimol/B3: 3.62481
  Sterimol/B4: 5.84061  Sterimol/L: 10.145 
 
 Surface and Volume Properties
  Accessible surface: 352.009  Positive charged surface: 241.015  Negative charged surface: 110.993  Volume: 151.125
  Hydrophobic surface: 246.763  Hydrophilic surface: 105.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.