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


PUBCHEM-ZINC01406477

 MMsINC code: MMs02801214
Type: Neutral
Formula: C17H18N6O4
SMILES:   O1C(CO)C(n2nc(nn2)-c2ccccc2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N6O4/c1-10-8-22(17(26)18-16(10)25)14-7-12(13(9-24)27-14)23-20-15(19-21-23)11-5-3-2-4-6-11/h2-6,8,12-14,24H,7,9H2,1H3,(H,18,25,26)/t12-,13+,14-/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)=46.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.369 g/mol  logS: -2.82004  SlogP: 0.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765219  Sterimol/B1: 2.54742  Sterimol/B2: 2.55196  Sterimol/B3: 4.95903
  Sterimol/B4: 7.4763  Sterimol/L: 18.9109 
 
 Surface and Volume Properties
  Accessible surface: 618.361  Positive charged surface: 367.878  Negative charged surface: 250.483  Volume: 328
  Hydrophobic surface: 409.357  Hydrophilic surface: 209.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.