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


SIAL-ZINC00402648

 MMsINC code: MMs03912652
Type: Neutral
Formula: C9H13N5O4
SMILES:   O1C(CO)C(NN=N)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H13N5O4/c10-13-12-5-3-8(18-6(5)4-15)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H2,10,12)(H,11,16,17)/t5-,6+,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)=11.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.234 g/mol  logS: -0.3212  SlogP: -0.93663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646953  Sterimol/B1: 2.47806  Sterimol/B2: 3.6942  Sterimol/B3: 4.41234
  Sterimol/B4: 5.58877  Sterimol/L: 13.7461 
 
 Surface and Volume Properties
  Accessible surface: 453.396  Positive charged surface: 277.922  Negative charged surface: 175.474  Volume: 213.75
  Hydrophobic surface: 195.18  Hydrophilic surface: 258.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.