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


CHEMDIV-ZINC00208639

 MMsINC code: MMs00839956
Type: Neutral
Formula: C16H17N3O
SMILES:   O=C1n2nc(cc2NC(C)=C1CC)-c1ccc(cc1)C
InChI:   InChI=1/C16H17N3O/c1-4-13-11(3)17-15-9-14(18-19(15)16(13)20)12-7-5-10(2)6-8-12/h5-9,17H,4H2,1-3H3

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)=83.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -4.3388  SlogP: 3.60822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175454  Sterimol/B1: 2.17466  Sterimol/B2: 2.51248  Sterimol/B3: 3.54274
  Sterimol/B4: 5.71169  Sterimol/L: 16.4717 
 
 Surface and Volume Properties
  Accessible surface: 515.689  Positive charged surface: 296.552  Negative charged surface: 219.137  Volume: 268.125
  Hydrophobic surface: 411.594  Hydrophilic surface: 104.095
 
 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.