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


PUBCHEM-ZINC04552374

 MMsINC code: MMs03133357
Type: Neutral
Formula: C14H10FN5O3
SMILES:   Fc1ccc(NC(=O)Nc2cc3c([nH]nc3)cc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H10FN5O3/c15-11-3-1-10(6-13(11)20(22)23)18-14(21)17-9-2-4-12-8(5-9)7-16-19-12/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)=74.19 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: 0.0428857  Sterimol/B1: 2.42322  Sterimol/B2: 3.31268  Sterimol/B3: 4.08856
  Sterimol/B4: 4.1569  Sterimol/L: 17.5888 
 
 Surface and Volume Properties
  Accessible surface: 516.058  Positive charged surface: 265.402  Negative charged surface: 245.601  Volume: 257.375
  Hydrophobic surface: 315.674  Hydrophilic surface: 200.384
 
 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.