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


ASINEX-ZINC04300145

 MMsINC code: MMs00323484
Type: Neutral
Formula: C18H13N4+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1c3c([nH]c1)cccc3)/C#N)cccc2
InChI:   InChI=1/C18H12N4/c19-10-12(18-21-16-7-3-4-8-17(16)22-18)9-13-11-20-15-6-2-1-5-14(13)15/h1-9,11,20H,(H,21,22)/p+1/b12-9+

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)=40.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.33 g/mol  logS: -4.53615  SlogP: 3.52748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335516  Sterimol/B1: 2.18438  Sterimol/B2: 2.4922  Sterimol/B3: 3.7595
  Sterimol/B4: 7.58468  Sterimol/L: 16.7947 
 
 Surface and Volume Properties
  Accessible surface: 537.584  Positive charged surface: 293.673  Negative charged surface: 237.434  Volume: 282.5
  Hydrophobic surface: 371.283  Hydrophilic surface: 166.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00323485
ASINEX-ZINC04300145