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


PUBCHEM-ZINC05511050

 MMsINC code: MMs03292080
Type: Neutral
Formula: C7H12N2O3
SMILES:   O=C1NCCCC1NC(OC)=O
InChI:   InChI=1/C7H12N2O3/c1-12-7(11)9-5-3-2-4-8-6(5)10/h5H,2-4H2,1H3,(H,8,10)(H,9,11)/t5-/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)=10.4222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: -0.56488  SlogP: -0.379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682234  Sterimol/B1: 2.70355  Sterimol/B2: 3.03187  Sterimol/B3: 3.7358
  Sterimol/B4: 3.77933  Sterimol/L: 12.3026 
 
 Surface and Volume Properties
  Accessible surface: 364.583  Positive charged surface: 291.213  Negative charged surface: 73.3699  Volume: 159.875
  Hydrophobic surface: 239.903  Hydrophilic surface: 124.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.