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


PUBCHEM-ZINC05930520

 MMsINC code: MMs03449184
Type: Neutral
Formula: C17H18N6O4
SMILES:   O1C(CO)C(n2nnc(c2)-c2ncccc2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N6O4/c1-10-7-22(17(26)19-16(10)25)15-6-13(14(9-24)27-15)23-8-12(20-21-23)11-4-2-3-5-18-11/h2-5,7-8,13-15,24H,6,9H2,1H3,(H,19,25,26)/t13-,14+,15+/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)=43.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.369 g/mol  logS: -1.24594  SlogP: 0.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611454  Sterimol/B1: 2.29888  Sterimol/B2: 3.48097  Sterimol/B3: 3.84136
  Sterimol/B4: 8.78579  Sterimol/L: 17.9142 
 
 Surface and Volume Properties
  Accessible surface: 610.956  Positive charged surface: 376.352  Negative charged surface: 234.604  Volume: 326.125
  Hydrophobic surface: 385.483  Hydrophilic surface: 225.473
 
 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.