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


PUBCHEM-ZINC02694714

 MMsINC code: MMs02911118
Type: Neutral
Formula: C18H17N3O4
SMILES:   O(C)c1ccc(OC)cc1NC=1N=C2N(C=CC=C2C)C(=O)C=1C=O
InChI:   InChI=1/C18H17N3O4/c1-11-5-4-8-21-17(11)20-16(13(10-22)18(21)23)19-14-9-12(24-2)6-7-15(14)25-3/h4-10,19H,1-3H3

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)=108.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.351 g/mol  logS: -3.59325  SlogP: 2.2405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0556432  Sterimol/B1: 2.65321  Sterimol/B2: 3.62248  Sterimol/B3: 3.71056
  Sterimol/B4: 8.76808  Sterimol/L: 14.0996 
 
 Surface and Volume Properties
  Accessible surface: 545.284  Positive charged surface: 377.753  Negative charged surface: 167.532  Volume: 311.75
  Hydrophobic surface: 419.964  Hydrophilic surface: 125.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.