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


IBS-ZINC00550853

 MMsINC code: MMs01754040
Type: Neutral
Formula: C19H20N4O
SMILES:   O=C(N\N=C\c1ccc(cc1)C(C)(C)C)c1cc2[nH]cnc2cc1
InChI:   InChI=1/C19H20N4O/c1-19(2,3)15-7-4-13(5-8-15)11-22-23-18(24)14-6-9-16-17(10-14)21-12-20-16/h4-12H,1-3H3,(H,20,21)(H,23,24)/b22-11+

Download   format file 
Drug Similarity  |  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)=102.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -5.97743  SlogP: 3.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152555  Sterimol/B1: 2.37529  Sterimol/B2: 3.99259  Sterimol/B3: 4.06841
  Sterimol/B4: 4.87394  Sterimol/L: 20.4641 
 
 Surface and Volume Properties
  Accessible surface: 599.733  Positive charged surface: 380.699  Negative charged surface: 219.034  Volume: 322
  Hydrophobic surface: 419.211  Hydrophilic surface: 180.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01754041
IBS-ZINC00550853