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


PUBCHEM-ZINC06581287

 MMsINC code: MMs03807520
Type: Neutral
Formula: C7H8N2O2
SMILES:   O(N)C(=O)Nc1ccccc1
InChI:   InChI=1/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)

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)=64.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -1.74971  SlogP: 1.1088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138434  Sterimol/B1: 2.38099  Sterimol/B2: 2.45217  Sterimol/B3: 3.42872
  Sterimol/B4: 4.38058  Sterimol/L: 11.856 
 
 Surface and Volume Properties
  Accessible surface: 334.912  Positive charged surface: 198.401  Negative charged surface: 136.511  Volume: 140.125
  Hydrophobic surface: 201.943  Hydrophilic surface: 132.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.