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


PUBCHEM-ZINC04283213

 MMsINC code: MMs03111311
Type: Neutral
Formula: C16H17N3O
SMILES:   O=C1N2NC(C)=C(C2=NC(=C1)C(C)C)c1ccccc1
InChI:   InChI=1/C16H17N3O/c1-10(2)13-9-14(20)19-16(17-13)15(11(3)18-19)12-7-5-4-6-8-12/h4-10,18H,1-3H3

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)=80.9739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -3.47266  SlogP: 2.7164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123683  Sterimol/B1: 3.26831  Sterimol/B2: 3.30636  Sterimol/B3: 3.93745
  Sterimol/B4: 7.64747  Sterimol/L: 11.6873 
 
 Surface and Volume Properties
  Accessible surface: 506.794  Positive charged surface: 313.139  Negative charged surface: 193.655  Volume: 266.875
  Hydrophobic surface: 385.008  Hydrophilic surface: 121.786
 
 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.