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


NCID-ZINC01583608

 MMsINC code: MMs02240446
Type: Tautomer
Formula: C20H20N6
SMILES:   [nH]1c2c(ccc(c2)C=2NCCN=2)c(N)c1-c1ccc(cc1)C=1NCCN=1
InChI:   InChI=1/C20H20N6/c21-17-15-6-5-14(20-24-9-10-25-20)11-16(15)26-18(17)12-1-3-13(4-2-12)19-22-7-8-23-19/h1-6,11,26H,7-10,21H2,(H,22,23)(H,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)=90.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.422 g/mol  logS: -4.57032  SlogP: 2.1167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151898  Sterimol/B1: 2.097  Sterimol/B2: 3.17675  Sterimol/B3: 3.66932
  Sterimol/B4: 5.81156  Sterimol/L: 20.3381 
 
 Surface and Volume Properties
  Accessible surface: 619.466  Positive charged surface: 456.696  Negative charged surface: 157.155  Volume: 334.875
  Hydrophobic surface: 440.294  Hydrophilic surface: 179.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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:


MMs02240445
NCID-ZINC01583608