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


ASINEX-ZINC00481879

 MMsINC code: MMs00136969
Type: Neutral
Formula: C18H13N5O
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccncc1)-c1ccccc1
InChI:   InChI=1/C18H13N5O/c19-10-13-14(11-6-8-21-9-7-11)15-16(12-4-2-1-3-5-12)22-23-18(15)24-17(13)20/h1-9,14H,20H2,(H,22,23)/t14-/m1/s1

Download   format file 
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)=83.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.336 g/mol  logS: -4.17179  SlogP: 2.68988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244502  Sterimol/B1: 3.62345  Sterimol/B2: 5.11107  Sterimol/B3: 5.56764
  Sterimol/B4: 5.59606  Sterimol/L: 13.402 
 
 Surface and Volume Properties
  Accessible surface: 518.147  Positive charged surface: 314.182  Negative charged surface: 203.965  Volume: 291.375
  Hydrophobic surface: 322.189  Hydrophilic surface: 195.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.