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


ENAMINE-ZINC06648607

 MMsINC code: MMs01690133
Type: Neutral
Formula: C19H17N5O2
SMILES:   Oc1cc(O)c(cc1-c1n[nH]cc1-c1nncn1-c1ccccc1)CC
InChI:   InChI=1/C19H17N5O2/c1-2-12-8-14(17(26)9-16(12)25)18-15(10-20-22-18)19-23-21-11-24(19)13-6-4-3-5-7-13/h3-11,25-26H,2H2,1H3,(H,20,22)

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)=102.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -5.16992  SlogP: 3.29797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119277  Sterimol/B1: 2.50342  Sterimol/B2: 4.2717  Sterimol/B3: 4.38276
  Sterimol/B4: 8.30613  Sterimol/L: 15.0804 
 
 Surface and Volume Properties
  Accessible surface: 571.482  Positive charged surface: 340.149  Negative charged surface: 231.334  Volume: 327.125
  Hydrophobic surface: 364.099  Hydrophilic surface: 207.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.