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


IFLAB-ZINC05258825

 MMsINC code: MMs02087860
Type: Neutral
Formula: C11H15N3O3
SMILES:   OC(=O)C(N(C)C)CC(=O)Nc1cccnc1
InChI:   InChI=1/C11H15N3O3/c1-14(2)9(11(16)17)6-10(15)13-8-4-3-5-12-7-8/h3-5,7,9H,6H2,1-2H3,(H,13,15)(H,16,17)/t9-/m0/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)=87.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -0.10448  SlogP: 0.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731142  Sterimol/B1: 2.47665  Sterimol/B2: 2.54714  Sterimol/B3: 4.08252
  Sterimol/B4: 5.86555  Sterimol/L: 13.6575 
 
 Surface and Volume Properties
  Accessible surface: 444.87  Positive charged surface: 347.989  Negative charged surface: 96.881  Volume: 222.625
  Hydrophobic surface: 317.826  Hydrophilic surface: 127.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.