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


ENAMINE-ZINC05169445

 MMsINC code: MMs01594586
Type: Neutral
Formula: C14H15N5O
SMILES:   o1nc(C)c(Cn2nc(nn2)-c2ccccc2C)c1C
InChI:   InChI=1/C14H15N5O/c1-9-6-4-5-7-12(9)14-15-18-19(16-14)8-13-10(2)17-20-11(13)3/h4-7H,8H2,1-3H3

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)=82.3705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -3.43008  SlogP: 2.56806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601435  Sterimol/B1: 2.05278  Sterimol/B2: 3.33192  Sterimol/B3: 3.66325
  Sterimol/B4: 7.12977  Sterimol/L: 14.0835 
 
 Surface and Volume Properties
  Accessible surface: 498.23  Positive charged surface: 271.715  Negative charged surface: 226.516  Volume: 257.25
  Hydrophobic surface: 420.053  Hydrophilic surface: 78.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.