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


OAKWOOD-ZINC04243999

 MMsINC code: MMs02549229
Type: Neutral
Formula: C17H17N5
SMILES:   [nH]1c2cc(N)ccc2nc1-c1cc2nc([nH]c2cc1)C(C)C
InChI:   InChI=1/C17H17N5/c1-9(2)16-19-12-5-3-10(7-14(12)21-16)17-20-13-6-4-11(18)8-15(13)22-17/h3-9H,18H2,1-2H3,(H,19,21)(H,20,22)

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)=48.9176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.358 g/mol  logS: -5.02665  SlogP: 3.8118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171408  Sterimol/B1: 2.01603  Sterimol/B2: 3.37132  Sterimol/B3: 4.65465
  Sterimol/B4: 5.58425  Sterimol/L: 18.5825 
 
 Surface and Volume Properties
  Accessible surface: 542.497  Positive charged surface: 348.937  Negative charged surface: 193.56  Volume: 285.625
  Hydrophobic surface: 370.956  Hydrophilic surface: 171.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02549230
OAKWOOD-ZINC04243999