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


MAYBRIDGE-ZINC00109974

 MMsINC code: MMs02133236
Type: Neutral
Formula: C18H17N3O4
SMILES:   O=C1N(C(=O)C=C1)c1ccc(-n2nc(C)c(C(OCC)=O)c2C)cc1
InChI:   InChI=1/C18H17N3O4/c1-4-25-18(24)17-11(2)19-21(12(17)3)14-7-5-13(6-8-14)20-15(22)9-10-16(20)23/h5-10H,4H2,1-3H3

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)=81.7222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.351 g/mol  logS: -4.01258  SlogP: 2.09524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505535  Sterimol/B1: 2.11098  Sterimol/B2: 2.44354  Sterimol/B3: 5.13857
  Sterimol/B4: 6.51863  Sterimol/L: 18.6567 
 
 Surface and Volume Properties
  Accessible surface: 595.917  Positive charged surface: 327.34  Negative charged surface: 268.577  Volume: 316
  Hydrophobic surface: 447.077  Hydrophilic surface: 148.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.