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


CHEMBRIDGE-ZINC04067325

 MMsINC code: MMs00761184
Type: Neutral
Formula: C15H13N5O3
SMILES:   O(C)c1cc(cc(OC)c1O)\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C15H13N5O3/c1-22-11-4-8(5-12(23-2)14(11)21)3-9(6-16)13-10(7-17)15(18)20-19-13/h3-5,21H,1-2H3,(H3,18,19,20)/b9-3+

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)=117.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.301 g/mol  logS: -2.72996  SlogP: 1.65057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322606  Sterimol/B1: 2.41628  Sterimol/B2: 2.52302  Sterimol/B3: 3.95112
  Sterimol/B4: 8.73082  Sterimol/L: 15.0439 
 
 Surface and Volume Properties
  Accessible surface: 538.809  Positive charged surface: 368.803  Negative charged surface: 170.006  Volume: 282.5
  Hydrophobic surface: 262.782  Hydrophilic surface: 276.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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:  
   

Ions/Tautomers related molecules: no related molecules available.