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


CHEMDIV-ZINC00402827

 MMsINC code: MMs00849960
Type: Neutral
Formula: C7H10N2O2
SMILES:   O=C1NCC(=O)N2C1CCC2
InChI:   InChI=1/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m1/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)=57.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.169 g/mol  logS: -0.53091  SlogP: -0.8928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129507  Sterimol/B1: 2.71579  Sterimol/B2: 3.05346  Sterimol/B3: 4.13871
  Sterimol/B4: 4.48428  Sterimol/L: 9.35987 
 
 Surface and Volume Properties
  Accessible surface: 318.491  Positive charged surface: 236.686  Negative charged surface: 81.8051  Volume: 140.25
  Hydrophobic surface: 192.632  Hydrophilic surface: 125.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.