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


CHEMBRIDGE-ZINC04473565

 MMsINC code: MMs00769926
Type: Neutral
Formula: C21H14N4O4
SMILES:   o1c(ccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)-c1cc([N+](=O)[O-])cc
c1O
InChI:   InChI=1/C21H14N4O4/c1-12-2-5-17-18(8-12)24-21(23-17)13(11-22)9-15-4-7-20(29-15)16-10-14(25(27)28)3-6-19(16)26/h2-10,26H,1H3,(H,23,24)/b13-9+

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)=102.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.367 g/mol  logS: -7.31959  SlogP: 4.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197639  Sterimol/B1: 2.97916  Sterimol/B2: 3.98122  Sterimol/B3: 4.24177
  Sterimol/B4: 6.58318  Sterimol/L: 19.407 
 
 Surface and Volume Properties
  Accessible surface: 642.051  Positive charged surface: 317.658  Negative charged surface: 324.393  Volume: 345.375
  Hydrophobic surface: 433.814  Hydrophilic surface: 208.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.