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


CHEMDIV-ZINC00064827

 MMsINC code: MMs00830300
Type: Neutral
Formula: C14H17N3O2
SMILES:   OC(=O)C(Nc1ncnc2c1cccc2)CC(C)C
InChI:   InChI=1/C14H17N3O2/c1-9(2)7-12(14(18)19)17-13-10-5-3-4-6-11(10)15-8-16-13/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)(H,15,16,17)/t12-/m1/s1

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)=53.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.7974  SlogP: 2.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167494  Sterimol/B1: 2.2581  Sterimol/B2: 3.97093  Sterimol/B3: 5.32808
  Sterimol/B4: 5.71629  Sterimol/L: 13.2342 
 
 Surface and Volume Properties
  Accessible surface: 493.661  Positive charged surface: 315.385  Negative charged surface: 172.823  Volume: 253.625
  Hydrophobic surface: 303.428  Hydrophilic surface: 190.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00830301
CHEMDIV-ZINC00064827