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


PUBCHEM-ZINC06524781

 MMsINC code: MMs03782831
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(C(O)CO)C(N)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H15N3O5/c11-5-3-8(18-9(5)6(15)4-14)13-2-1-7(16)12-10(13)17/h1-2,5-6,8-9,14-15H,3-4,11H2,(H,12,16,17)/t5-,6-,8+,9+/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)=31.4935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: 0.03268  SlogP: -2.1526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987939  Sterimol/B1: 2.54655  Sterimol/B2: 3.26058  Sterimol/B3: 3.48067
  Sterimol/B4: 6.75942  Sterimol/L: 12.5809 
 
 Surface and Volume Properties
  Accessible surface: 436.611  Positive charged surface: 289.592  Negative charged surface: 147.02  Volume: 219
  Hydrophobic surface: 173.582  Hydrophilic surface: 263.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03782832
PUBCHEM-ZINC06524781