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


CHEMDIV-ZINC00088578

 MMsINC code: MMs00831826
Type: Neutral
Formula: C13H13N3O
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1ccccc1)C
InChI:   InChI=1/C13H13N3O/c1-8-12-10(9-5-3-2-4-6-9)7-11(17)14-13(12)16-15-8/h2-6,10H,7H2,1H3,(H2,14,15,16,17)/t10-/m1/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)=64.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.267 g/mol  logS: -2.35591  SlogP: 2.19222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181806  Sterimol/B1: 2.35813  Sterimol/B2: 3.24632  Sterimol/B3: 4.48401
  Sterimol/B4: 6.90595  Sterimol/L: 11.688 
 
 Surface and Volume Properties
  Accessible surface: 413.184  Positive charged surface: 251.263  Negative charged surface: 161.921  Volume: 216.875
  Hydrophobic surface: 277.637  Hydrophilic surface: 135.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.