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


CHEMDIV-ZINC06818710

 MMsINC code: MMs01042224
Type: Neutral
Formula: C19H16N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc3cc(NC(=O)Nc4ccccc4)ccc3nc12)C
InChI:   InChI=1/C19H16N6O3/c1-24-16-15(17(26)25(2)19(24)28)22-13-9-8-12(10-14(13)23-16)21-18(27)20-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,20,21,27)

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)=89.3196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.376 g/mol  logS: -3.35647  SlogP: 2.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248683  Sterimol/B1: 2.1149  Sterimol/B2: 2.18433  Sterimol/B3: 4.29069
  Sterimol/B4: 8.3865  Sterimol/L: 18.8369 
 
 Surface and Volume Properties
  Accessible surface: 615.746  Positive charged surface: 410.346  Negative charged surface: 205.399  Volume: 333.375
  Hydrophobic surface: 438.208  Hydrophilic surface: 177.538
 
 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.