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


NCID-ZINC02044723

 MMsINC code: MMs02379566
Type: Neutral
Formula: C7H10N2O4
SMILES:   O=C1NC(=O)NC1(CCC(O)=O)C
InChI:   InChI=1/C7H10N2O4/c1-7(3-2-4(10)11)5(12)8-6(13)9-7/h2-3H2,1H3,(H,10,11)(H2,8,9,12,13)/t7-/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)=-4.64992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: -0.54722  SlogP: -0.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209646  Sterimol/B1: 2.26131  Sterimol/B2: 2.35961  Sterimol/B3: 4.42694
  Sterimol/B4: 5.56698  Sterimol/L: 11.111 
 
 Surface and Volume Properties
  Accessible surface: 355.058  Positive charged surface: 206.105  Negative charged surface: 148.952  Volume: 156.5
  Hydrophobic surface: 93.3508  Hydrophilic surface: 261.7072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02379567
NCID-ZINC02044723