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


PUBCHEM-ZINC00572765

 MMsINC code: MMs02707248
Type: Neutral
Formula: C14H11N5O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1[nH]c(C#N)c(n1)C#N
InChI:   InChI=1/C14H11N5O3/c1-21-11-4-3-8(5-12(11)22-2)13(20)19-14-17-9(6-15)10(7-16)18-14/h3-5H,1-2H3,(H2,17,18,19,20)

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)=61.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.274 g/mol  logS: -3.66929  SlogP: 1.42257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0061864  Sterimol/B1: 2.12669  Sterimol/B2: 2.37322  Sterimol/B3: 2.38084
  Sterimol/B4: 7.47554  Sterimol/L: 17.0919 
 
 Surface and Volume Properties
  Accessible surface: 543.996  Positive charged surface: 344.626  Negative charged surface: 199.369  Volume: 267.625
  Hydrophobic surface: 272.422  Hydrophilic surface: 271.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.