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


PUBCHEM-ZINC06072103

 MMsINC code: MMs03524967
Type: Neutral
Formula: C16H17N3O2
SMILES:   o1cc(c2c1ncnc2NCCc1ccc(OC)cc1)C
InChI:   InChI=1/C16H17N3O2/c1-11-9-21-16-14(11)15(18-10-19-16)17-8-7-12-3-5-13(20-2)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,19)

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)=56.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -4.64551  SlogP: 3.19439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051837  Sterimol/B1: 2.16559  Sterimol/B2: 3.10402  Sterimol/B3: 4.31048
  Sterimol/B4: 7.69799  Sterimol/L: 17.6596 
 
 Surface and Volume Properties
  Accessible surface: 539.854  Positive charged surface: 364.396  Negative charged surface: 169.652  Volume: 277.375
  Hydrophobic surface: 426.402  Hydrophilic surface: 113.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.