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


PUBCHEM-ZINC01259442

 MMsINC code: MMs02792374
Type: Neutral
Formula: C13H12N2O2
SMILES:   O=C(NO)c1cc(ccc1)-c1cc(N)ccc1
InChI:   InChI=1/C13H12N2O2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(16)15-17/h1-8,17H,14H2,(H,15,16)

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)=92.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -3.58765  SlogP: 2.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.5012e-07  Sterimol/B1: 2.09808  Sterimol/B2: 2.1023  Sterimol/B3: 2.55239
  Sterimol/B4: 6.84775  Sterimol/L: 15.1309 
 
 Surface and Volume Properties
  Accessible surface: 442.037  Positive charged surface: 229.795  Negative charged surface: 201.171  Volume: 218.375
  Hydrophobic surface: 259.481  Hydrophilic surface: 182.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.