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


ENAMINE-ZINC05270423

 MMsINC code: MMs01606550
Type: Neutral
Formula: C18H16N4O4
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)C(C(=O)NNC(=O)c1ccccc1)C
InChI:   InChI=1/C18H16N4O4/c1-12(16(23)20-21-17(24)13-7-3-2-4-8-13)26-18(25)14-11-22-10-6-5-9-15(22)19-14/h2-12H,1H3,(H,20,23)(H,21,24)/t12-/m1/s1

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)=98.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.35 g/mol  logS: -3.70254  SlogP: 1.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178311  Sterimol/B1: 2.15403  Sterimol/B2: 2.40903  Sterimol/B3: 4.26276
  Sterimol/B4: 7.41008  Sterimol/L: 21.0589 
 
 Surface and Volume Properties
  Accessible surface: 634.446  Positive charged surface: 332.043  Negative charged surface: 302.403  Volume: 320.25
  Hydrophobic surface: 442.863  Hydrophilic surface: 191.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.