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


PUBCHEM-ZINC05114404

 MMsINC code: MMs03202522
Type: Neutral
Formula: C10H17N3O
SMILES:   O=C(NCCc1[nH]cnc1)CC(C)C
InChI:   InChI=1/C10H17N3O/c1-8(2)5-10(14)12-4-3-9-6-11-7-13-9/h6-8H,3-5H2,1-2H3,(H,11,13)(H,12,14)

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)=18.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.266 g/mol  logS: -1.58919  SlogP: 1.11447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520499  Sterimol/B1: 1.9893  Sterimol/B2: 3.07375  Sterimol/B3: 3.21569
  Sterimol/B4: 4.90672  Sterimol/L: 15.1191 
 
 Surface and Volume Properties
  Accessible surface: 443.712  Positive charged surface: 354.832  Negative charged surface: 88.8801  Volume: 205.375
  Hydrophobic surface: 312.795  Hydrophilic surface: 130.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03202523
PUBCHEM-ZINC05114404