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


PUBCHEM-ZINC00535449

 MMsINC code: MMs02700461
Type: Tautomer
Formula: C15H10FN3O
SMILES:   Fc1ccc(cc1)\C=C(\C(=O)Nc1cccnc1)/C#N
InChI:   InChI=1/C15H10FN3O/c16-13-5-3-11(4-6-13)8-12(9-17)15(20)19-14-2-1-7-18-10-14/h1-8,10H,(H,19,20)/b12-8-

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)=90.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.263 g/mol  logS: -3.28449  SlogP: 2.76638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864441  Sterimol/B1: 2.13804  Sterimol/B2: 3.16702  Sterimol/B3: 4.29271
  Sterimol/B4: 8.33517  Sterimol/L: 12.8859 
 
 Surface and Volume Properties
  Accessible surface: 485.573  Positive charged surface: 281.497  Negative charged surface: 204.076  Volume: 246.75
  Hydrophobic surface: 377.868  Hydrophilic surface: 107.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02700460
PUBCHEM-ZINC00535449