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


PUBCHEM-ZINC06091553

 MMsINC code: MMs03537578
Type: Neutral
Formula: C9H13N3O4
SMILES:   O1C(CO)C(N)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H13N3O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4,10H2,(H,11,14,15)/t5-,6+,8+/m0/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)=13.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.16986  SlogP: -1.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160767  Sterimol/B1: 2.82766  Sterimol/B2: 3.84294  Sterimol/B3: 4.00003
  Sterimol/B4: 4.36498  Sterimol/L: 12.0751 
 
 Surface and Volume Properties
  Accessible surface: 408.515  Positive charged surface: 277.119  Negative charged surface: 131.397  Volume: 196.5
  Hydrophobic surface: 185.465  Hydrophilic surface: 223.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03537579
PUBCHEM-ZINC06091553