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


NANOSIN-ZINC01509673

 MMsINC code: MMs02196357
Type: Neutral
Formula: C17H15N5
SMILES:   [nH]1nc(-c2ccc(NCc3ccccc3)cc2)c(C#N)c1N
InChI:   InChI=1/C17H15N5/c18-10-15-16(21-22-17(15)19)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,20H,11H2,(H3,19,21,22)

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)=82.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.342 g/mol  logS: -4.16353  SlogP: 3.40908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347624  Sterimol/B1: 3.3325  Sterimol/B2: 3.6814  Sterimol/B3: 3.92469
  Sterimol/B4: 4.97692  Sterimol/L: 18.639 
 
 Surface and Volume Properties
  Accessible surface: 556.149  Positive charged surface: 316.951  Negative charged surface: 239.199  Volume: 286.5
  Hydrophobic surface: 354.838  Hydrophilic surface: 201.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.