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


PUBCHEM-ZINC06523424

 MMsINC code: MMs03781543
Type: Ionized
Formula: C10H18N3O4+
SMILES:   O=C1NC(=O)N(C=C1C)C(OC(C[NH3+])CO)C
InChI:   InChI=1/C10H17N3O4/c1-6-4-13(10(16)12-9(6)15)7(2)17-8(3-11)5-14/h4,7-8,14H,3,5,11H2,1-2H3,(H,12,15,16)/p+1/t7-,8-/m1/s1

Download   format file 
Drug Similarity  |  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)=-13.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.13902  SlogP: -1.5926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209173  Sterimol/B1: 2.81556  Sterimol/B2: 3.22922  Sterimol/B3: 4.76778
  Sterimol/B4: 5.39575  Sterimol/L: 12.2408 
 
 Surface and Volume Properties
  Accessible surface: 452.115  Positive charged surface: 326.915  Negative charged surface: 125.2  Volume: 227
  Hydrophobic surface: 245.032  Hydrophilic surface: 207.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03781542
PUBCHEM-ZINC06523424