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


IBS-ZINC05203910

 MMsINC code: MMs01929211
Type: Neutral
Formula: C18H15N5O4
SMILES:   o1cccc1-c1nc2n(n1)C(NC(=O)Cc1ccc(OC)cc1)=CC(=O)N2
InChI:   InChI=1/C18H15N5O4/c1-26-12-6-4-11(5-7-12)9-15(24)19-14-10-16(25)20-18-21-17(22-23(14)18)13-3-2-8-27-13/h2-8,10H,9H2,1H3,(H,19,24)(H,20,21,22,25)

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)=100.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.349 g/mol  logS: -5.76282  SlogP: 1.65607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899233  Sterimol/B1: 2.32145  Sterimol/B2: 5.58674  Sterimol/B3: 5.6272
  Sterimol/B4: 7.49969  Sterimol/L: 15.1954 
 
 Surface and Volume Properties
  Accessible surface: 619.654  Positive charged surface: 380.563  Negative charged surface: 239.091  Volume: 323.5
  Hydrophobic surface: 437.288  Hydrophilic surface: 182.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.