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


PUBCHEM-ZINC04552263

 MMsINC code: MMs03133300
Type: Neutral
Formula: C14H10FN5O3
SMILES:   Fc1ccc(NC(=O)Nc2cc3[nH]ncc3cc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H10FN5O3/c15-11-4-3-10(6-13(11)20(22)23)18-14(21)17-9-2-1-8-7-16-19-12(8)5-9/h1-7H,(H,16,19)(H2,17,18,21)

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)=78.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.264 g/mol  logS: -4.61998  SlogP: 3.2542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441198  Sterimol/B1: 2.43067  Sterimol/B2: 2.67911  Sterimol/B3: 3.84991
  Sterimol/B4: 6.46961  Sterimol/L: 15.8094 
 
 Surface and Volume Properties
  Accessible surface: 518.6  Positive charged surface: 267.734  Negative charged surface: 245.414  Volume: 256.25
  Hydrophobic surface: 317.751  Hydrophilic surface: 200.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.