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


NCID-ZINC01575554

 MMsINC code: MMs02234354
Type: Neutral
Formula: C7H13N3O4
SMILES:   OC(=O)C(NC(=O)C(N)C)CC(=O)N
InChI:   InChI=1/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4+/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)=31.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.198 g/mol  logS: 0.062  SlogP: -2.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839402  Sterimol/B1: 2.44105  Sterimol/B2: 3.10744  Sterimol/B3: 3.40666
  Sterimol/B4: 6.60423  Sterimol/L: 10.9991 
 
 Surface and Volume Properties
  Accessible surface: 397.82  Positive charged surface: 271.06  Negative charged surface: 126.76  Volume: 179.25
  Hydrophobic surface: 106.761  Hydrophilic surface: 291.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.