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


PUBCHEM-ZINC01256930

 MMsINC code: MMs02791476
Type: Neutral
Formula: C13H12N2O2
SMILES:   O=C(NO)c1ccc(cc1)-c1ccccc1N
InChI:   InChI=1/C13H12N2O2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)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)=95.3672 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: 0.0394499  Sterimol/B1: 2.097  Sterimol/B2: 2.62738  Sterimol/B3: 3.42694
  Sterimol/B4: 5.35771  Sterimol/L: 14.9927 
 
 Surface and Volume Properties
  Accessible surface: 438.391  Positive charged surface: 239.173  Negative charged surface: 195.318  Volume: 216.25
  Hydrophobic surface: 272.846  Hydrophilic surface: 165.545
 
 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.