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


CHEMBLOCK-ZINC00141845

 MMsINC code: MMs00501850
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C)CN
InChI:   InChI=1/C13H17N3O/c1-9(16-13(17)7-14)6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,15H,6-7,14H2,1H3,(H,16,17)/t9-/m0/s1

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)=49.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -1.90095  SlogP: 1.17377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196869  Sterimol/B1: 2.31862  Sterimol/B2: 3.55628  Sterimol/B3: 4.33096
  Sterimol/B4: 6.93152  Sterimol/L: 12.7761 
 
 Surface and Volume Properties
  Accessible surface: 467.687  Positive charged surface: 315.423  Negative charged surface: 148.327  Volume: 236.375
  Hydrophobic surface: 305.121  Hydrophilic surface: 162.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00501851
CHEMBLOCK-ZINC00141845