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


PUBCHEM-ZINC06565682

 MMsINC code: MMs03800652
Type: Neutral
Formula: C19H18N4O3
SMILES:   OCC(NC(=O)\C=C\c1ccccc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H18N4O3/c24-12-16(20-17(25)11-10-13-6-2-1-3-7-13)18(26)23-19-21-14-8-4-5-9-15(14)22-19/h1-11,16,24H,12H2,(H,20,25)(H2,21,22,23,26)/b11-10+/t16-/m0/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)=58.4209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.85216  SlogP: 1.6919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234593  Sterimol/B1: 2.89458  Sterimol/B2: 3.06484  Sterimol/B3: 4.04477
  Sterimol/B4: 6.77931  Sterimol/L: 21.0349 
 
 Surface and Volume Properties
  Accessible surface: 638.243  Positive charged surface: 365.687  Negative charged surface: 272.556  Volume: 328.25
  Hydrophobic surface: 461.206  Hydrophilic surface: 177.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.