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


CHEMDIV-ZINC02549344

 MMsINC code: MMs00883229
Type: Neutral
Formula: C15H17N5O2
SMILES:   O(C(=O)C1C(n2ncnc2NC1=C)c1cccnc1)C(C)C
InChI:   InChI=1/C15H17N5O2/c1-9(2)22-14(21)12-10(3)19-15-17-8-18-20(15)13(12)11-5-4-6-16-7-11/h4-9,12-13H,3H2,1-2H3,(H,17,18,19)/t12-,13+/m1/s1

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)=68.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -2.31504  SlogP: 1.865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206089  Sterimol/B1: 2.48345  Sterimol/B2: 2.83848  Sterimol/B3: 6.02374
  Sterimol/B4: 7.41639  Sterimol/L: 14.4979 
 
 Surface and Volume Properties
  Accessible surface: 533.19  Positive charged surface: 362.97  Negative charged surface: 170.221  Volume: 282.875
  Hydrophobic surface: 328.063  Hydrophilic surface: 205.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.