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


CHEMDIV-ZINC03912276

 MMsINC code: MMs00921151
Type: Tautomer
Formula: C23H19N5
SMILES:   n1cnc2n(ncc2c1Nc1c2c(ccc1)cccc2)-c1ccc(cc1C)C
InChI:   InChI=1/C23H19N5/c1-15-10-11-21(16(2)12-15)28-23-19(13-26-28)22(24-14-25-23)27-20-9-5-7-17-6-3-4-8-18(17)20/h3-14H,1-2H3,(H,24,25,27)

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)=135.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.44 g/mol  logS: -7.49668  SlogP: 5.32914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016051  Sterimol/B1: 2.8413  Sterimol/B2: 3.32479  Sterimol/B3: 4.43413
  Sterimol/B4: 5.53136  Sterimol/L: 19.4487 
 
 Surface and Volume Properties
  Accessible surface: 633.642  Positive charged surface: 380.41  Negative charged surface: 236.667  Volume: 356.125
  Hydrophobic surface: 570.532  Hydrophilic surface: 63.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00921150
CHEMDIV-ZINC03912276