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


SIAL-ZINC05296829

 MMsINC code: MMs03928180
Type: Neutral
Formula: C20H19N5O
SMILES:   O=C(N\N=C(\C)/c1ccc(N)cc1)c1[nH]nc-2c1CCc1c-2cccc1
InChI:   InChI=1/C20H19N5O/c1-12(13-6-9-15(21)10-7-13)22-25-20(26)19-17-11-8-14-4-2-3-5-16(14)18(17)23-24-19/h2-7,9-10H,8,11,21H2,1H3,(H,23,24)(H,25,26)/b22-12+

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)=110.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.406 g/mol  logS: -5.08168  SlogP: 2.91144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00550046  Sterimol/B1: 1.96975  Sterimol/B2: 2.8988  Sterimol/B3: 2.91976
  Sterimol/B4: 6.69274  Sterimol/L: 20.7729 
 
 Surface and Volume Properties
  Accessible surface: 608.046  Positive charged surface: 374.144  Negative charged surface: 233.902  Volume: 329.375
  Hydrophobic surface: 435.245  Hydrophilic surface: 172.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.