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


ASINEX-ZINC04454049

 MMsINC code: MMs00338010
Type: Neutral
Formula: C9H15N3O
SMILES:   OC1(CCNCC1)c1nccn1C
InChI:   InChI=1/C9H15N3O/c1-12-7-6-11-8(12)9(13)2-4-10-5-3-9/h6-7,10,13H,2-5H2,1H3

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)=28.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.239 g/mol  logS: 0.19473  SlogP: 0.6618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232368  Sterimol/B1: 2.03005  Sterimol/B2: 3.2157  Sterimol/B3: 4.03776
  Sterimol/B4: 5.81347  Sterimol/L: 10.5001 
 
 Surface and Volume Properties
  Accessible surface: 369.637  Positive charged surface: 304.675  Negative charged surface: 64.9615  Volume: 180
  Hydrophobic surface: 276.357  Hydrophilic surface: 93.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00338011
ASINEX-ZINC04454049