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


NCID-ZINC01625236

 MMsINC code: MMs02272051
Type: Tautomer
Formula: C20H15N5
SMILES:   n1c(cc2c(cccc2)c1NC(=N)c1ncccc1)-c1ncccc1
InChI:   InChI=1/C20H15N5/c21-19(17-10-4-6-12-23-17)25-20-15-8-2-1-7-14(15)13-18(24-20)16-9-3-5-11-22-16/h1-13H,(H2,21,24,25)

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)=114.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.375 g/mol  logS: -4.48725  SlogP: 4.12927  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.15298e-07  Sterimol/B1: 2.09795  Sterimol/B2: 2.09866  Sterimol/B3: 5.67013
  Sterimol/B4: 7.66708  Sterimol/L: 16.2305 
 
 Surface and Volume Properties
  Accessible surface: 574.122  Positive charged surface: 340.469  Negative charged surface: 222.581  Volume: 319
  Hydrophobic surface: 489.765  Hydrophilic surface: 84.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs02272050
NCID-ZINC01625236