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


FDA-ZINC00006300

 MMsINC code: MMs01724996
Type: Neutral
Formula: C17H15N5O
SMILES:   O=C(N(CC)c1cc(ccc1)C=1n2ncc(c2N=CC=1)C#N)C
InChI:   InChI=1/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3

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)=114.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.341 g/mol  logS: -3.45274  SlogP: 2.54997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118636  Sterimol/B1: 2.68064  Sterimol/B2: 3.59304  Sterimol/B3: 4.80953
  Sterimol/B4: 5.79834  Sterimol/L: 15.9664 
 
 Surface and Volume Properties
  Accessible surface: 543.024  Positive charged surface: 339.882  Negative charged surface: 203.141  Volume: 293.75
  Hydrophobic surface: 362.431  Hydrophilic surface: 180.593
 
 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.