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


PHARMEK-ZINC01283356

 MMsINC code: MMs02620821
Type: Neutral
Formula: C17H16N4O
SMILES:   Oc1ccccc1C1Nc2n(ncn2)C(C1)c1ccccc1
InChI:   InChI=1/C17H16N4O/c22-16-9-5-4-8-13(16)14-10-15(12-6-2-1-3-7-12)21-17(20-14)18-11-19-21/h1-9,11,14-15,22H,10H2,(H,18,19,20)/t14-,15-/m0/s1

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)=81.5676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -3.80005  SlogP: 3.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222824  Sterimol/B1: 2.93988  Sterimol/B2: 3.44297  Sterimol/B3: 4.48229
  Sterimol/B4: 7.02689  Sterimol/L: 13.4193 
 
 Surface and Volume Properties
  Accessible surface: 507.755  Positive charged surface: 310.276  Negative charged surface: 197.479  Volume: 279.5
  Hydrophobic surface: 372.87  Hydrophilic surface: 134.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.