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


PUBCHEM-ZINC05898289

 MMsINC code: MMs03434735
Type: Neutral
Formula: C20H19N5O5
SMILES:   Oc1n(c2c(cccc2)c1N=NC(=O)CNC(=O)c1cccnc1)CC(OCC)=O
InChI:   InChI=1/C20H19N5O5/c1-2-30-17(27)12-25-15-8-4-3-7-14(15)18(20(25)29)24-23-16(26)11-22-19(28)13-6-5-9-21-10-13/h3-10,29H,2,11-12H2,1H3,(H,22,28)/b24-23+

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)=104.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.402 g/mol  logS: -3.39206  SlogP: 2.6117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188654  Sterimol/B1: 2.20405  Sterimol/B2: 2.58534  Sterimol/B3: 4.02727
  Sterimol/B4: 10.7589  Sterimol/L: 21.5431 
 
 Surface and Volume Properties
  Accessible surface: 711.164  Positive charged surface: 451.998  Negative charged surface: 254.236  Volume: 371.125
  Hydrophobic surface: 517.092  Hydrophilic surface: 194.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.