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


CHEMDIV-ZINC00203635

 MMsINC code: MMs00838971
Type: Neutral
Formula: C19H15N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1ccncc1
InChI:   InChI=1/C19H14N4/c1-2-6-15-14(5-1)19-22-16-7-3-4-8-17(16)23(19)18(21-15)13-9-11-20-12-10-13/h1-12,18,21H/p+1/t18-/m0/s1

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)=42.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.357 g/mol  logS: -4.69565  SlogP: 3.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143222  Sterimol/B1: 3.82475  Sterimol/B2: 4.30332  Sterimol/B3: 4.61766
  Sterimol/B4: 7.35312  Sterimol/L: 13.536 
 
 Surface and Volume Properties
  Accessible surface: 517.897  Positive charged surface: 339.883  Negative charged surface: 178.014  Volume: 294.375
  Hydrophobic surface: 445.538  Hydrophilic surface: 72.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00838972
CHEMDIV-ZINC00203635