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


PUBCHEM-ZINC05931277

MMsINC code: MMs03449793

Type: Neutral
Formula: C19H17N5
SMILES:   n1c(Nc2c(cccc2C)C)ccnc1Nc1ccc(cc1)C#N
InChI:   InChI=1/C19H17N5/c1-13-4-3-5-14(2)18(13)23-17-10-11-21-19(24-17)22-16-8-6-15(12-20)7-9-16/h3-11H,1-2H3,(H2,21,22,23,24)

Download   format file 
Drug Similarity  |  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)=65.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.38 g/mol  logS: -5.11325  SlogP: 4.45232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640968  Sterimol/B1: 2.11312  Sterimol/B2: 3.15765  Sterimol/B3: 4.2623
  Sterimol/B4: 6.85066  Sterimol/L: 18.5581 
 
 Surface and Volume Properties
  Accessible surface: 581.078  Positive charged surface: 355.477  Negative charged surface: 225.601  Volume: 312.875
  Hydrophobic surface: 434.769  Hydrophilic surface: 146.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.