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


CHEMBRIDGE-ZINC00542893

 MMsINC code: MMs00631754
Type: Neutral
Formula: C10H17N3O4
SMILES:   O=C1NCCN(C(=O)NCC)C1CC(OC)=O
InChI:   InChI=1/C10H17N3O4/c1-3-11-10(16)13-5-4-12-9(15)7(13)6-8(14)17-2/h7H,3-6H2,1-2H3,(H,11,16)(H,12,15)/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)=47.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: -0.43705  SlogP: -0.9206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103234  Sterimol/B1: 2.11449  Sterimol/B2: 2.89936  Sterimol/B3: 3.42164
  Sterimol/B4: 9.41697  Sterimol/L: 12.1356 
 
 Surface and Volume Properties
  Accessible surface: 453.031  Positive charged surface: 360.425  Negative charged surface: 92.6053  Volume: 219.25
  Hydrophobic surface: 313.287  Hydrophilic surface: 139.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.