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


PUBCHEM-ZINC00270822

 MMsINC code: MMs02648604
Type: Neutral
Formula: C7H12N2O2
SMILES:   O=C(N)C1CCCC1C(=O)N
InChI:   InChI=1/C7H12N2O2/c8-6(10)4-2-1-3-5(4)7(9)11/h4-5H,1-3H2,(H2,8,10)(H2,9,11)/t4-,5-/m0/s1

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)=4.25246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: -0.72822  SlogP: -0.6267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154183  Sterimol/B1: 2.26218  Sterimol/B2: 2.8494  Sterimol/B3: 3.0728
  Sterimol/B4: 5.84885  Sterimol/L: 9.62133 
 
 Surface and Volume Properties
  Accessible surface: 334.258  Positive charged surface: 239.535  Negative charged surface: 94.7226  Volume: 148.375
  Hydrophobic surface: 145.241  Hydrophilic surface: 189.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.