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


PUBCHEM-ZINC02960026

 MMsINC code: MMs02967314
Type: Neutral
Formula: C15H17N3O
SMILES:   O=C(NCCCn1ccnc1)\C=C\c1ccccc1
InChI:   InChI=1/C15H17N3O/c19-15(8-7-14-5-2-1-3-6-14)17-9-4-11-18-12-10-16-13-18/h1-3,5-8,10,12-13H,4,9,11H2,(H,17,19)/b8-7+

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)=31.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -2.53117  SlogP: 2.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222419  Sterimol/B1: 3.25125  Sterimol/B2: 3.51431  Sterimol/B3: 3.69401
  Sterimol/B4: 5.16631  Sterimol/L: 18.3439 
 
 Surface and Volume Properties
  Accessible surface: 540.826  Positive charged surface: 352.99  Negative charged surface: 187.836  Volume: 263.375
  Hydrophobic surface: 451.617  Hydrophilic surface: 89.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.